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CHEMDIV-ZINC05135520

 MMsINC code: MMs00990989
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1cccc1NC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C13H14N2OS/c1-9-5-6-10(2)11(8-9)14-13(16)15-12-4-3-7-17-12/h3-8H,1-2H3,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.85145  SlogP: 4.00894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199067  Sterimol/B1: 1.969  Sterimol/B2: 2.17026  Sterimol/B3: 3.00581
  Sterimol/B4: 7.70653  Sterimol/L: 14.4614 
 
 Surface and Volume Properties
  Accessible surface: 473.874  Positive charged surface: 268.276  Negative charged surface: 205.598  Volume: 236.5
  Hydrophobic surface: 422.954  Hydrophilic surface: 50.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.