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CHEMDIV-ZINC00142942

 MMsINC code: MMs00834610
Type: Neutral
Formula: C14H12N2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N)cc1)C
InChI:   InChI=1/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.95045  SlogP: 3.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321511  Sterimol/B1: 2.1851  Sterimol/B2: 2.51234  Sterimol/B3: 3.27324
  Sterimol/B4: 4.70807  Sterimol/L: 15.8883 
 
 Surface and Volume Properties
  Accessible surface: 466.677  Positive charged surface: 264.495  Negative charged surface: 202.182  Volume: 234.125
  Hydrophobic surface: 380.556  Hydrophilic surface: 86.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.