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ASINEX-ZINC00800319

 MMsINC code: MMs00169743
Type: Neutral
Formula: C9H8ClN3S
SMILES:   Clc1ccc(cc1)C1=NN=C(SC1)N
InChI:   InChI=1/C9H8ClN3S/c10-7-3-1-6(2-4-7)8-5-14-9(11)13-12-8/h1-4H,5H2,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.703 g/mol  logS: -4.20078  SlogP: 2.1056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125321  Sterimol/B1: 2.51441  Sterimol/B2: 2.6549  Sterimol/B3: 3.00813
  Sterimol/B4: 4.91483  Sterimol/L: 14.1056 
 
 Surface and Volume Properties
  Accessible surface: 401.084  Positive charged surface: 183.408  Negative charged surface: 217.676  Volume: 191.375
  Hydrophobic surface: 243.561  Hydrophilic surface: 157.523
 
 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.