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ENAMINE-ZINC04890046

MMsINC code: MMs01561927

Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OCC(=O)N(CC=C)CC=C)=O
InChI:   InChI=1/C20H19ClN2O4S/c1-3-9-23(10-4-2)18(24)13-27-20(26)15-8-7-14(21)12-16(15)22-19(25)17-6-5-11-28-17/h3-8,11-12H,1-2,9-10,13H2,(H,22,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -5.3366  SlogP: 4.0112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632377  Sterimol/B1: 2.51584  Sterimol/B2: 5.95729  Sterimol/B3: 6.18788
  Sterimol/B4: 7.61478  Sterimol/L: 17.2161 
 
 Surface and Volume Properties
  Accessible surface: 692.468  Positive charged surface: 334.2  Negative charged surface: 358.268  Volume: 376.875
  Hydrophobic surface: 502.611  Hydrophilic surface: 189.857
 
 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.