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PUBCHEM-ZINC02006632

 MMsINC code: MMs02846623
Type: Neutral
Formula: C9H7N3S
SMILES:   S1c2c(-n3c1nnc3)c(ccc2)C
InChI:   InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.242 g/mol  logS: -3.06751  SlogP: 2.04032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177894  Sterimol/B1: 2.17941  Sterimol/B2: 2.21449  Sterimol/B3: 2.51225
  Sterimol/B4: 7.17776  Sterimol/L: 10.7291 
 
 Surface and Volume Properties
  Accessible surface: 349.744  Positive charged surface: 161.459  Negative charged surface: 188.285  Volume: 168.25
  Hydrophobic surface: 280.188  Hydrophilic surface: 69.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.