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CHEMBRIDGE-ZINC00142229

 MMsINC code: MMs00591132
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C14H16N2OS/c1-2-6-12-9-13(17)16-14(15-12)18-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.33704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.50549  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729703  Sterimol/B1: 2.11432  Sterimol/B2: 3.55074  Sterimol/B3: 3.606
  Sterimol/B4: 8.49919  Sterimol/L: 14.8793 
 
 Surface and Volume Properties
  Accessible surface: 511.156  Positive charged surface: 303.379  Negative charged surface: 207.776  Volume: 258
  Hydrophobic surface: 362.88  Hydrophilic surface: 148.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.