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ENAMINE-ZINC06314172

 MMsINC code: MMs01661147
Type: Neutral
Formula: C21H17ClN2O3S
SMILES:   Clc1cc2nc(SCc3oc(cc3)C(OC)=O)n(c2cc1)Cc1ccccc1
InChI:   InChI=1/C21H17ClN2O3S/c1-26-20(25)19-10-8-16(27-19)13-28-21-23-17-11-15(22)7-9-18(17)24(21)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -7.87804  SlogP: 5.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078266  Sterimol/B1: 2.85639  Sterimol/B2: 5.37526  Sterimol/B3: 5.47206
  Sterimol/B4: 7.26407  Sterimol/L: 17.6478 
 
 Surface and Volume Properties
  Accessible surface: 682.889  Positive charged surface: 371.759  Negative charged surface: 311.13  Volume: 373.375
  Hydrophobic surface: 570.817  Hydrophilic surface: 112.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.