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ENAMINE-ZINC03886910

 MMsINC code: MMs01528211
Type: Neutral
Formula: C8H7ClN4S
SMILES:   Clc1cc(ccc1)-c1nnc(S)n1N
InChI:   InChI=1/C8H7ClN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.691 g/mol  logS: -5.00298  SlogP: 1.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234069  Sterimol/B1: 2.4682  Sterimol/B2: 2.57424  Sterimol/B3: 2.86594
  Sterimol/B4: 6.01724  Sterimol/L: 12.6793 
 
 Surface and Volume Properties
  Accessible surface: 399.024  Positive charged surface: 162.777  Negative charged surface: 236.248  Volume: 189
  Hydrophobic surface: 242.005  Hydrophilic surface: 157.019
 
 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.