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CHEMBRIDGE-ZINC04947585

 MMsINC code: MMs00812441
Type: Neutral
Formula: C10H8N2OS
SMILES:   S1\C(=C\c2ccccc2)\C(=O)NC1=N
InChI:   InChI=1/C10H8N2OS/c11-10-12-9(13)8(14-10)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13)/b8-6+

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Potential Energy
Epot(MMFF94)=28.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.253 g/mol  logS: -3.29142  SlogP: 1.82527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396056  Sterimol/B1: 2.49343  Sterimol/B2: 2.83831  Sterimol/B3: 3.15871
  Sterimol/B4: 4.60776  Sterimol/L: 12.9002 
 
 Surface and Volume Properties
  Accessible surface: 384.113  Positive charged surface: 200.66  Negative charged surface: 183.454  Volume: 182.625
  Hydrophobic surface: 211.288  Hydrophilic surface: 172.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.