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ASINEX-ZINC05008000

 MMsINC code: MMs00435153
Type: Neutral
Formula: C12H13ClN4OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2C)C)ccc1
InChI:   InChI=1/C12H13ClN4OS/c1-8-15-16-12(17(8)2)19-7-11(18)14-10-5-3-4-9(13)6-10/h3-6H,7H2,1-2H3,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.782 g/mol  logS: -4.22354  SlogP: 2.86692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154034  Sterimol/B1: 2.65263  Sterimol/B2: 3.1064  Sterimol/B3: 3.20023
  Sterimol/B4: 4.62891  Sterimol/L: 17.6019 
 
 Surface and Volume Properties
  Accessible surface: 528.324  Positive charged surface: 284.885  Negative charged surface: 243.438  Volume: 261.875
  Hydrophobic surface: 407.055  Hydrophilic surface: 121.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.