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ENAMINE-ZINC03279262

 MMsINC code: MMs01347024
Type: Neutral
Formula: C19H17ClN2O3S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)CCc1sc2c(n1)cccc2
InChI:   InChI=1/C19H17ClN2O3S/c20-14-7-5-13(6-8-14)11-21-17(23)12-25-19(24)10-9-18-22-15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -4.90169  SlogP: 4.00827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243737  Sterimol/B1: 2.83388  Sterimol/B2: 3.01924  Sterimol/B3: 4.18299
  Sterimol/B4: 5.17364  Sterimol/L: 23.9428 
 
 Surface and Volume Properties
  Accessible surface: 685.784  Positive charged surface: 363.292  Negative charged surface: 322.492  Volume: 347
  Hydrophobic surface: 569.891  Hydrophilic surface: 115.893
 
 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.