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ENAMINE-ZINC03444230

 MMsINC code: MMs01446214
Type: Neutral
Formula: C17H14N2O3S
SMILES:   S(Cc1ccc(cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H14N2O3S/c1-11-2-4-12(5-3-11)9-23-17-19-18-16(22-17)13-6-7-14-15(8-13)21-10-20-14/h2-8H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -7.17197  SlogP: 4.33242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251763  Sterimol/B1: 3.55069  Sterimol/B2: 3.74907  Sterimol/B3: 3.8043
  Sterimol/B4: 3.8371  Sterimol/L: 20.7697 
 
 Surface and Volume Properties
  Accessible surface: 576.823  Positive charged surface: 325.633  Negative charged surface: 251.19  Volume: 295.625
  Hydrophobic surface: 416.689  Hydrophilic surface: 160.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.