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OTAVA-ZINC05032705

 MMsINC code: MMs02588283
Type: Neutral
Formula: C19H17NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C19H17NO4S2/c1-2-12-3-5-13(6-4-12)15-8-7-14(24-15)11-16-18(23)20(19(25)26-16)10-9-17(21)22/h3-8,11H,2,9-10H2,1H3,(H,21,22)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -7.2516  SlogP: 4.18487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363274  Sterimol/B1: 2.015  Sterimol/B2: 4.05258  Sterimol/B3: 4.76958
  Sterimol/B4: 8.74243  Sterimol/L: 16.664 
 
 Surface and Volume Properties
  Accessible surface: 623.44  Positive charged surface: 316.061  Negative charged surface: 307.38  Volume: 347.125
  Hydrophobic surface: 374.218  Hydrophilic surface: 249.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02588284
OTAVA-ZINC05032705