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ENAMINE-ZINC05419132

 MMsINC code: MMs01610858
Type: Neutral
Formula: C13H10N2OS2
SMILES:   s1cccc1CNC(=O)c1cc2scnc2cc1
InChI:   InChI=1/C13H10N2OS2/c16-13(14-7-10-2-1-5-17-10)9-3-4-11-12(6-9)18-8-15-11/h1-6,8H,7H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=37.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -3.79069  SlogP: 3.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316012  Sterimol/B1: 2.7846  Sterimol/B2: 3.21251  Sterimol/B3: 4.42962
  Sterimol/B4: 5.18428  Sterimol/L: 16.1355 
 
 Surface and Volume Properties
  Accessible surface: 485.822  Positive charged surface: 240.799  Negative charged surface: 245.023  Volume: 241.375
  Hydrophobic surface: 380.197  Hydrophilic surface: 105.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.