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ACDBLOCKS-ZINC00028531

 MMsINC code: MMs00000004
Type: Neutral
Formula: C8H6ClN3S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)N
InChI:   InChI=1/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.676 g/mol  logS: -4.46392  SlogP: 2.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68346e-07  Sterimol/B1: 2.18074  Sterimol/B2: 2.18926  Sterimol/B3: 2.4616
  Sterimol/B4: 4.9715  Sterimol/L: 13.7883 
 
 Surface and Volume Properties
  Accessible surface: 378.431  Positive charged surface: 158.322  Negative charged surface: 220.109  Volume: 175.625
  Hydrophobic surface: 250.261  Hydrophilic surface: 128.17
 
 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.