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ENAMINE-ZINC03440766

 MMsINC code: MMs01443939
Type: Neutral
Formula: C17H13N3O2S
SMILES:   S(=O)(=O)(Nc1cc2n[nH]cc2cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H13N3O2S/c21-23(22,16-8-6-12-3-1-2-4-13(12)9-16)20-15-7-5-14-11-18-19-17(14)10-15/h1-11,20H,(H,18,19)

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Potential Energy
Epot(MMFF94)=73.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -5.20732  SlogP: 3.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145516  Sterimol/B1: 2.65042  Sterimol/B2: 3.74696  Sterimol/B3: 3.91809
  Sterimol/B4: 7.5448  Sterimol/L: 14.1185 
 
 Surface and Volume Properties
  Accessible surface: 529.624  Positive charged surface: 257.827  Negative charged surface: 255.693  Volume: 285.25
  Hydrophobic surface: 352.819  Hydrophilic surface: 176.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.