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CHEMBRIDGE-ZINC02238406

 MMsINC code: MMs00705182
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1cc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)ccc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-13-6-9-15(18(24)25)16(20)11-13/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)=66.8023 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: 0.0162024  Sterimol/B1: 2.89292  Sterimol/B2: 3.23024  Sterimol/B3: 3.67787
  Sterimol/B4: 7.23242  Sterimol/L: 21.89 
 
 Surface and Volume Properties
  Accessible surface: 693.24  Positive charged surface: 342.857  Negative charged surface: 350.382  Volume: 365.75
  Hydrophobic surface: 461.658  Hydrophilic surface: 231.582
 
 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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MMs00705181
CHEMBRIDGE-ZINC02238406