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CHEMBRIDGE-ZINC00151022

 MMsINC code: MMs00592373
Type: Neutral
Formula: C9H9ClN4S
SMILES:   Clc1ccccc1-c1nnc(SC)n1N
InChI:   InChI=1/C9H9ClN4S/c1-15-9-13-12-8(14(9)11)6-4-2-3-5-7(6)10/h2-5H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.718 g/mol  logS: -5.0064  SlogP: 2.0342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375571  Sterimol/B1: 2.55953  Sterimol/B2: 3.15795  Sterimol/B3: 4.13291
  Sterimol/B4: 4.57811  Sterimol/L: 14.1237 
 
 Surface and Volume Properties
  Accessible surface: 426.373  Positive charged surface: 196.427  Negative charged surface: 229.946  Volume: 206.25
  Hydrophobic surface: 293.956  Hydrophilic surface: 132.417
 
 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.