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PUBCHEM-ZINC06707256

 MMsINC code: MMs03843999
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1cc(OC(CC)C)ccc1)C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-10-13(18(24)25)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.68907  SlogP: 3.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465403  Sterimol/B1: 3.32387  Sterimol/B2: 3.52563  Sterimol/B3: 5.32459
  Sterimol/B4: 6.69878  Sterimol/L: 19.5318 
 
 Surface and Volume Properties
  Accessible surface: 684.785  Positive charged surface: 322.337  Negative charged surface: 362.448  Volume: 362.125
  Hydrophobic surface: 440.002  Hydrophilic surface: 244.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03843998
PUBCHEM-ZINC06707256