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ASINEX-ZINC05045373

 MMsINC code: MMs00440239
Type: Neutral
Formula: C14H12N4OS2
SMILES:   s1ccnc1NC(=O)CSc1[nH]c(cn1)-c1ccccc1
InChI:   InChI=1/C14H12N4OS2/c19-12(18-13-15-6-7-20-13)9-21-14-16-8-11(17-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.409 g/mol  logS: -5.47522  SlogP: 3.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00174971  Sterimol/B1: 2.373  Sterimol/B2: 2.3771  Sterimol/B3: 3.59293
  Sterimol/B4: 4.07273  Sterimol/L: 20.026 
 
 Surface and Volume Properties
  Accessible surface: 553.078  Positive charged surface: 315.595  Negative charged surface: 237.482  Volume: 279.75
  Hydrophobic surface: 394.615  Hydrophilic surface: 158.463
 
 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.