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PUBCHEM-ZINC00400029

 MMsINC code: MMs02675370
Type: Neutral
Formula: C16H10N2S2
SMILES:   s1c2c(nc1Sc1nc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C16H10N2S2/c1-2-6-12-11(5-1)9-10-15(17-12)20-16-18-13-7-3-4-8-14(13)19-16/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -6.41679  SlogP: 4.9957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00232973  Sterimol/B1: 2.28004  Sterimol/B2: 2.42964  Sterimol/B3: 3.08595
  Sterimol/B4: 7.00404  Sterimol/L: 15.2735 
 
 Surface and Volume Properties
  Accessible surface: 479.901  Positive charged surface: 232.109  Negative charged surface: 243.229  Volume: 267
  Hydrophobic surface: 431.708  Hydrophilic surface: 48.193
 
 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.