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PUBCHEM-ZINC00634110

 MMsINC code: MMs02716947
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)c2oc3c(cc(cc3)CC)c2C)cc1
InChI:   InChI=1/C18H18N2O4S/c1-3-12-4-9-16-15(10-12)11(2)17(24-16)18(21)20-13-5-7-14(8-6-13)25(19,22)23/h4-10H,3H2,1-2H3,(H,20,21)(H2,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -6.32934  SlogP: 3.20329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227497  Sterimol/B1: 2.4246  Sterimol/B2: 3.7918  Sterimol/B3: 4.3771
  Sterimol/B4: 4.66519  Sterimol/L: 20.0574 
 
 Surface and Volume Properties
  Accessible surface: 612.705  Positive charged surface: 351.708  Negative charged surface: 254.74  Volume: 322
  Hydrophobic surface: 414.939  Hydrophilic surface: 197.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02716948
PUBCHEM-ZINC00634110