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PUBCHEM-ZINC00740389

 MMsINC code: MMs02735163
Type: Neutral
Formula: C28H29N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N(Cc1ccccc1)Cc1n(ccc1)C)C1CC1)c1c2c(ccc1)c
ccc2
InChI:   InChI=1/C28H29N3O3S/c1-29-18-8-13-25(29)20-30(19-22-9-3-2-4-10-22)28(32)21-31(24-16-17-24)35(33,34)27-15-7-12-23-11-5-6-14-26(23)27/h2-15,18,24H,16-17,19-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.624 g/mol  logS: -5.82123  SlogP: 5.4524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.472408  Sterimol/B1: 3.75454  Sterimol/B2: 5.16252  Sterimol/B3: 5.82963
  Sterimol/B4: 8.88398  Sterimol/L: 14.5712 
 
 Surface and Volume Properties
  Accessible surface: 680.407  Positive charged surface: 386.672  Negative charged surface: 286.748  Volume: 462.375
  Hydrophobic surface: 565.435  Hydrophilic surface: 114.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.