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CHEMDIV-ZINC00942360

 MMsINC code: MMs00859564
Type: Neutral
Formula: C14H14N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C=2CCCC=2N=1
InChI:   InChI=1/C14H14N2OS/c17-13-11-7-4-8-12(11)15-14(16-13)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -3.90518  SlogP: 3.11  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618813  Sterimol/B1: 3.60798  Sterimol/B2: 3.64714  Sterimol/B3: 3.69298
  Sterimol/B4: 4.87045  Sterimol/L: 15.3637 
 
 Surface and Volume Properties
  Accessible surface: 491.588  Positive charged surface: 299.83  Negative charged surface: 191.758  Volume: 246
  Hydrophobic surface: 369.321  Hydrophilic surface: 122.267
 
 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.