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NCID-ZINC06004570

 MMsINC code: MMs02515446
Type: Neutral
Formula: C31H27N3O6S2
SMILES:   S(=O)(=O)(N1CCc2n(S(=O)(=O)c3ccccc3)c3cc(OC)c(NC(=O)c4ccccc4
)cc3c2C1)c1ccccc1
InChI:   InChI=1/C31H27N3O6S2/c1-40-30-20-29-25(19-27(30)32-31(35)22-11-5-2-6-12-22)26-21-33(41(36,37)23-13-7-3-8-14-23)18-17-28(26)34(29)42(38,39)24-15-9-4-10-16-24/h2-16,19-20H,17-18,21H2,1H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 601.704 g/mol  logS: -7.65436  SlogP: 5.15257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771681  Sterimol/B1: 3.27897  Sterimol/B2: 4.27995  Sterimol/B3: 5.51392
  Sterimol/B4: 11.6752  Sterimol/L: 19.0027 
 
 Surface and Volume Properties
  Accessible surface: 864.682  Positive charged surface: 462.514  Negative charged surface: 396.211  Volume: 528.625
  Hydrophobic surface: 718.553  Hydrophilic surface: 146.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.