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ASINEX-ZINC00375423

 MMsINC code: MMs00126133
Type: Neutral
Formula: C12H12N4O2S
SMILES:   S(CC(=O)Nc1ccccc1)c1nc(N)cc(O)n1
InChI:   InChI=1/C12H12N4O2S/c13-9-6-10(17)16-12(15-9)19-7-11(18)14-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,18)(H3,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.32 g/mol  logS: -3.88876  SlogP: 1.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109359  Sterimol/B1: 2.56791  Sterimol/B2: 2.57456  Sterimol/B3: 3.36012
  Sterimol/B4: 4.97677  Sterimol/L: 17.1911 
 
 Surface and Volume Properties
  Accessible surface: 508.559  Positive charged surface: 305.416  Negative charged surface: 203.143  Volume: 242.75
  Hydrophobic surface: 255.036  Hydrophilic surface: 253.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.