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PUBCHEM-ZINC05649384

 MMsINC code: MMs03335462
Type: Neutral
Formula: C15H10N2O3S2
SMILES:   S1\C(=C/c2cc(OC(=O)c3sccc3)ccc2)\C(=O)N=C1N
InChI:   InChI=1/C15H10N2O3S2/c16-15-17-13(18)12(22-15)8-9-3-1-4-10(7-9)20-14(19)11-5-2-6-21-11/h1-8H,(H2,16,17,18)/b12-8-

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Potential Energy
Epot(MMFF94)=71.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -5.21215  SlogP: 2.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781549  Sterimol/B1: 2.53971  Sterimol/B2: 2.92739  Sterimol/B3: 4.30142
  Sterimol/B4: 9.7365  Sterimol/L: 14.527 
 
 Surface and Volume Properties
  Accessible surface: 549.235  Positive charged surface: 255.291  Negative charged surface: 293.944  Volume: 278.125
  Hydrophobic surface: 338.145  Hydrophilic surface: 211.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.