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OTAVA-ZINC05032694

 MMsINC code: MMs02588281
Type: Neutral
Formula: C18H15NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C18H15NO4S2/c1-2-11-3-5-12(6-4-11)14-8-7-13(23-14)9-15-17(22)19(10-16(20)21)18(24)25-15/h3-9H,2,10H2,1H3,(H,20,21)/b15-9+

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Potential Energy
Epot(MMFF94)=60.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -7.36968  SlogP: 3.79477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353038  Sterimol/B1: 2.03235  Sterimol/B2: 4.30196  Sterimol/B3: 4.35988
  Sterimol/B4: 7.99856  Sterimol/L: 16.8139 
 
 Surface and Volume Properties
  Accessible surface: 596.146  Positive charged surface: 296.26  Negative charged surface: 299.886  Volume: 328.5
  Hydrophobic surface: 350.793  Hydrophilic surface: 245.353
 
 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


MMs02588282
OTAVA-ZINC05032694