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PUBCHEM-ZINC06635645

 MMsINC code: MMs03831984
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1ccc(OCCCC)cc1)C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-11-13(18(24)25)6-9-15(16)20/h4-9,11H,2-3,10H2,1H3,(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)=71.218 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: 0.02311  Sterimol/B1: 2.95279  Sterimol/B2: 3.69928  Sterimol/B3: 4.25336
  Sterimol/B4: 6.61575  Sterimol/L: 21.8905 
 
 Surface and Volume Properties
  Accessible surface: 692.185  Positive charged surface: 342.831  Negative charged surface: 349.355  Volume: 364.5
  Hydrophobic surface: 467.658  Hydrophilic surface: 224.527
 
 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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Parent related molecule:


MMs03831983
PUBCHEM-ZINC06635645