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PUBCHEM-ZINC02694522

 MMsINC code: MMs02910970
Type: Neutral
Formula: C33H35N3O5S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1cc(ccc1)C(=O)NC(CO
)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C33H35N3O5S/c1-23-15-17-27(18-16-23)42(40,41)36(25-10-8-9-24(19-25)32(39)34-33(2,3)22-37)21-26(38)20-35-30-13-6-4-11-28(30)29-12-5-7-14-31(29)35/h4-19,26,37-38H,20-22H2,1-3H3,(H,34,39)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.725 g/mol  logS: -7.81662  SlogP: 5.12642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150708  Sterimol/B1: 2.08835  Sterimol/B2: 4.76449  Sterimol/B3: 5.26554
  Sterimol/B4: 15.4384  Sterimol/L: 17.1474 
 
 Surface and Volume Properties
  Accessible surface: 904.26  Positive charged surface: 527.333  Negative charged surface: 366.258  Volume: 558.75
  Hydrophobic surface: 750.265  Hydrophilic surface: 153.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.