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ASINEX-ZINC00929286

 MMsINC code: MMs00223948
Type: Neutral
Formula: C13H13ClN4O2S
SMILES:   Clc1cc(C(=O)CSc2nc(N)cc(n2)N)c(OC)cc1
InChI:   InChI=1/C13H13ClN4O2S/c1-20-10-3-2-7(14)4-8(10)9(19)6-21-13-17-11(15)5-12(16)18-13/h2-5H,6H2,1H3,(H4,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.792 g/mol  logS: -4.85908  SlogP: 2.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00516811  Sterimol/B1: 2.37681  Sterimol/B2: 2.37837  Sterimol/B3: 2.57315
  Sterimol/B4: 8.19503  Sterimol/L: 15.7986 
 
 Surface and Volume Properties
  Accessible surface: 554.663  Positive charged surface: 330.404  Negative charged surface: 224.259  Volume: 277.5
  Hydrophobic surface: 307.856  Hydrophilic surface: 246.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.