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ENAMINE-ZINC03561888

 MMsINC code: MMs01509407
Type: Neutral
Formula: C13H12N2O2S
SMILES:   s1ccnc1NC(=O)\C=C\c1cc(OC)ccc1
InChI:   InChI=1/C13H12N2O2S/c1-17-11-4-2-3-10(9-11)5-6-12(16)15-13-14-7-8-18-13/h2-9H,1H3,(H,14,15,16)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.38244  SlogP: 2.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258364  Sterimol/B1: 2.37408  Sterimol/B2: 2.37631  Sterimol/B3: 2.81219
  Sterimol/B4: 5.12112  Sterimol/L: 17.725 
 
 Surface and Volume Properties
  Accessible surface: 489.945  Positive charged surface: 295.377  Negative charged surface: 194.568  Volume: 239.75
  Hydrophobic surface: 399.88  Hydrophilic surface: 90.065
 
 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.