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ENAMINE-ZINC03326151

 MMsINC code: MMs01373330
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(=O)(=O)(Nc1cc2n[nH]cc2cc1)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H13N3O3S/c1-10(19)11-3-2-4-14(7-11)22(20,21)18-13-6-5-12-9-16-17-15(12)8-13/h2-9,18H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=66.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -3.64171  SlogP: 2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190196  Sterimol/B1: 2.43541  Sterimol/B2: 3.78285  Sterimol/B3: 4.20342
  Sterimol/B4: 8.86218  Sterimol/L: 12.1653 
 
 Surface and Volume Properties
  Accessible surface: 507.974  Positive charged surface: 259.486  Negative charged surface: 244.312  Volume: 272.5
  Hydrophobic surface: 294.28  Hydrophilic surface: 213.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.