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PUBCHEM-ZINC02565826

 MMsINC code: MMs02901907
Type: Neutral
Formula: C15H10N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(N=C=O)cc1)C
InChI:   InChI=1/C15H10N2OS/c1-10-2-7-13-14(8-10)19-15(17-13)11-3-5-12(6-4-11)16-9-18/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.324 g/mol  logS: -5.15988  SlogP: 4.23902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00315071  Sterimol/B1: 2.18643  Sterimol/B2: 2.51238  Sterimol/B3: 3.01246
  Sterimol/B4: 4.87032  Sterimol/L: 17.0262 
 
 Surface and Volume Properties
  Accessible surface: 490.047  Positive charged surface: 251.565  Negative charged surface: 238.482  Volume: 247.875
  Hydrophobic surface: 372.804  Hydrophilic surface: 117.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.