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IBS-ZINC00949147

 MMsINC code: MMs01758730
Type: Neutral
Formula: C30H28N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1cc(Oc3ccccc3)ccc1)cccc2)c1ccc(c
c1)C
InChI:   InChI=1/C30H28N2O4S/c1-22-14-16-28(17-15-22)37(34,35)32-21-25-10-6-5-9-24(25)19-29(32)30(33)31-20-23-8-7-13-27(18-23)36-26-11-3-2-4-12-26/h2-18,29H,19-21H2,1H3,(H,31,33)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.63 g/mol  logS: -7.44731  SlogP: 5.75209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610297  Sterimol/B1: 2.42411  Sterimol/B2: 2.91803  Sterimol/B3: 6.24326
  Sterimol/B4: 10.2667  Sterimol/L: 21.4667 
 
 Surface and Volume Properties
  Accessible surface: 808.04  Positive charged surface: 472.011  Negative charged surface: 336.029  Volume: 483.625
  Hydrophobic surface: 735.544  Hydrophilic surface: 72.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.