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ENAMINE-ZINC03479434

 MMsINC code: MMs01465289
Type: Neutral
Formula: C23H18N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C23H18N2O3S/c26-21(14-28-23(27)18-11-12-19-20(13-18)29-15-24-19)25-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22H,14H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -6.16009  SlogP: 4.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706439  Sterimol/B1: 2.45525  Sterimol/B2: 3.40203  Sterimol/B3: 5.05661
  Sterimol/B4: 8.493  Sterimol/L: 20.2433 
 
 Surface and Volume Properties
  Accessible surface: 688.796  Positive charged surface: 368.036  Negative charged surface: 320.76  Volume: 378.375
  Hydrophobic surface: 556.1  Hydrophilic surface: 132.696
 
 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.