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PUBCHEM-ZINC06567183

 MMsINC code: MMs03801181
Type: Neutral
Formula: C10H8N4S2
SMILES:   s1cccc1CSC1=NC=NC2=NC=NC12
InChI:   InChI=1/C10H8N4S2/c1-2-7(15-3-1)4-16-10-8-9(12-5-11-8)13-6-14-10/h1-3,5-6,8H,4H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -4.17555  SlogP: 2.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601227  Sterimol/B1: 2.86637  Sterimol/B2: 4.23615  Sterimol/B3: 4.24909
  Sterimol/B4: 4.82568  Sterimol/L: 13.6562 
 
 Surface and Volume Properties
  Accessible surface: 441.087  Positive charged surface: 251.093  Negative charged surface: 189.994  Volume: 212.125
  Hydrophobic surface: 263.706  Hydrophilic surface: 177.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.