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ENAMINE-ZINC00136590

 MMsINC code: MMs01225128
Type: Neutral
Formula: C9H7N2S-
SMILES:   [S-]c1nc(nc2c1cccc2)C
InChI:   InChI=1/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -3.58975  SlogP: 1.84402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134261  Sterimol/B1: 2.35129  Sterimol/B2: 2.52099  Sterimol/B3: 3.61272
  Sterimol/B4: 6.24716  Sterimol/L: 11.0521 
 
 Surface and Volume Properties
  Accessible surface: 356.396  Positive charged surface: 165.437  Negative charged surface: 185.422  Volume: 164.875
  Hydrophobic surface: 242.241  Hydrophilic surface: 114.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01225129
ENAMINE-ZINC00136590