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IBS-ZINC02226847

 MMsINC code: MMs01808827
Type: Neutral
Formula: C19H17ClN2O4S
SMILES:   Clc1cc(N2C(=O)c3c4CCCCc4sc3N(CC(OC)=O)C2=O)ccc1
InChI:   InChI=1/C19H17ClN2O4S/c1-26-15(23)10-21-18-16(13-7-2-3-8-14(13)27-18)17(24)22(19(21)25)12-6-4-5-11(20)9-12/h4-6,9H,2-3,7-8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.874 g/mol  logS: -5.74606  SlogP: 4.04004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115442  Sterimol/B1: 2.53121  Sterimol/B2: 3.97822  Sterimol/B3: 4.50264
  Sterimol/B4: 10.8174  Sterimol/L: 14.9493 
 
 Surface and Volume Properties
  Accessible surface: 623.968  Positive charged surface: 374.612  Negative charged surface: 249.357  Volume: 345.625
  Hydrophobic surface: 537.594  Hydrophilic surface: 86.374
 
 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.