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IBS-ZINC02385866

 MMsINC code: MMs01848480
Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1cc(N2C(=O)c3c4CCCCc4sc3N(CC(OCC)=O)C2=O)ccc1
InChI:   InChI=1/C20H19ClN2O4S/c1-2-27-16(24)11-22-19-17(14-8-3-4-9-15(14)28-19)18(25)23(20(22)26)13-7-5-6-12(21)10-13/h5-7,10H,2-4,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -6.07327  SlogP: 4.43014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107195  Sterimol/B1: 3.22684  Sterimol/B2: 3.93928  Sterimol/B3: 4.5364
  Sterimol/B4: 11.1856  Sterimol/L: 15.412 
 
 Surface and Volume Properties
  Accessible surface: 656.678  Positive charged surface: 388.109  Negative charged surface: 268.569  Volume: 365.5
  Hydrophobic surface: 550.873  Hydrophilic surface: 105.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.