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CHEMBRIDGE-ZINC02213790

MMsINC code: MMs00704562

Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)cc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-9-26-14-6-4-5-12(10-14)17(23)22-19(27)21-13-7-8-16(20)15(11-13)18(24)25/h4-8,10-11H,2-3,9H2,1H3,(H,24,25)(H2,21,22,23,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.87708  SlogP: 3.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333724  Sterimol/B1: 3.32296  Sterimol/B2: 3.86945  Sterimol/B3: 5.56917
  Sterimol/B4: 6.82127  Sterimol/L: 22.2818 
 
 Surface and Volume Properties
  Accessible surface: 694.564  Positive charged surface: 343.279  Negative charged surface: 351.285  Volume: 362.875
  Hydrophobic surface: 463.836  Hydrophilic surface: 230.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00704561
CHEMBRIDGE-ZINC02213790