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NCID-ZINC01562597

MMsINC code: MMs02224507

Type: Neutral
Formula: C14H11N3S2
SMILES:   s1nc(nc1S)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H11N3S2/c18-14-15-13(16-19-14)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,15,16,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.395 g/mol  logS: -6.51794  SlogP: 4.2966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20711  Sterimol/B1: 3.45438  Sterimol/B2: 3.88083  Sterimol/B3: 5.0485
  Sterimol/B4: 6.4425  Sterimol/L: 12.7074 
 
 Surface and Volume Properties
  Accessible surface: 508.337  Positive charged surface: 282.324  Negative charged surface: 226.013  Volume: 258.5
  Hydrophobic surface: 420.593  Hydrophilic surface: 87.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.