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ASINEX-ZINC00798762

 MMsINC code: MMs00169135
Type: Neutral
Formula: C14H12N4O2S
SMILES:   S(CC(=O)Nc1ccccc1)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C14H12N4O2S/c19-12(15-10-5-2-1-3-6-10)9-21-14-16-13(17-18-14)11-7-4-8-20-11/h1-8H,9H2,(H,15,19)(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -5.85606  SlogP: 2.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116441  Sterimol/B1: 2.62588  Sterimol/B2: 2.77939  Sterimol/B3: 4.53136
  Sterimol/B4: 5.40254  Sterimol/L: 18.5579 
 
 Surface and Volume Properties
  Accessible surface: 547.039  Positive charged surface: 296.925  Negative charged surface: 250.114  Volume: 267.375
  Hydrophobic surface: 370.175  Hydrophilic surface: 176.864
 
 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.