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CHEMBRIDGE-ZINC04842262

 MMsINC code: MMs00799553
Type: Neutral
Formula: C14H14N2OS
SMILES:   s1c(C(=O)C)c(nc1N1CCc2c1cccc2)C
InChI:   InChI=1/C14H14N2OS/c1-9-13(10(2)17)18-14(15-9)16-8-7-11-5-3-4-6-12(11)16/h3-6H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -3.56997  SlogP: 3.34829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181791  Sterimol/B1: 2.38717  Sterimol/B2: 2.40129  Sterimol/B3: 2.5128
  Sterimol/B4: 7.05569  Sterimol/L: 13.5452 
 
 Surface and Volume Properties
  Accessible surface: 474.638  Positive charged surface: 294.497  Negative charged surface: 180.141  Volume: 244.625
  Hydrophobic surface: 416.741  Hydrophilic surface: 57.897
 
 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.