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IBS-ZINC02364595

 MMsINC code: MMs01844272
Type: Neutral
Formula: C14H10N6OS3
SMILES:   S1c2n(N=C1SCC(=O)Nc1scc(n1)-c1ccccc1)cnn2
InChI:   InChI=1/C14H10N6OS3/c21-11(7-23-14-19-20-8-15-18-13(20)24-14)17-12-16-10(6-22-12)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.473 g/mol  logS: -6.55848  SlogP: 2.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00161191  Sterimol/B1: 2.37354  Sterimol/B2: 2.37556  Sterimol/B3: 3.28482
  Sterimol/B4: 6.01685  Sterimol/L: 20.2355 
 
 Surface and Volume Properties
  Accessible surface: 594.85  Positive charged surface: 276.59  Negative charged surface: 318.26  Volume: 307.875
  Hydrophobic surface: 402.559  Hydrophilic surface: 192.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.