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PUBCHEM-ZINC06635728

 MMsINC code: MMs03832046
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1cc(OCCCC)ccc1)C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-9-26-14-6-4-5-12(10-14)17(23)22-19(27)21-16-11-13(18(24)25)7-8-15(16)20/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)=68.9796 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: 0.0374238  Sterimol/B1: 4.52543  Sterimol/B2: 4.75126  Sterimol/B3: 4.84483
  Sterimol/B4: 5.1739  Sterimol/L: 22.4533 
 
 Surface and Volume Properties
  Accessible surface: 695.603  Positive charged surface: 343.572  Negative charged surface: 352.031  Volume: 363.25
  Hydrophobic surface: 469.691  Hydrophilic surface: 225.912
 
 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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MMs03832045
PUBCHEM-ZINC06635728