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ENAMINE-ZINC05269972

MMsINC code: MMs01606473

Type: Neutral
Formula: C12H12N2O2S
SMILES:   s1cccc1CN(C(=O)C=1C=CC(=O)NC=1)C
InChI:   InChI=1/C12H12N2O2S/c1-14(8-10-3-2-6-17-10)12(16)9-4-5-11(15)13-7-9/h2-7H,8H2,1H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -2.34108  SlogP: 1.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111847  Sterimol/B1: 2.31936  Sterimol/B2: 2.59369  Sterimol/B3: 4.97728
  Sterimol/B4: 5.6125  Sterimol/L: 13.9438 
 
 Surface and Volume Properties
  Accessible surface: 448.131  Positive charged surface: 246.722  Negative charged surface: 201.41  Volume: 226.375
  Hydrophobic surface: 335.594  Hydrophilic surface: 112.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.