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PUBCHEM-ZINC06563766

 MMsINC code: MMs03797796
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-6-3-12(4-7-14)17(23)22-19(27)21-13-5-8-16(20)15(9-13)18(24)25/h3-9,11H,10H2,1-2H3,(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)=72.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.56363  SlogP: 2.8651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230716  Sterimol/B1: 2.84646  Sterimol/B2: 3.6858  Sterimol/B3: 4.12309
  Sterimol/B4: 7.06554  Sterimol/L: 21.0492 
 
 Surface and Volume Properties
  Accessible surface: 687.981  Positive charged surface: 332.143  Negative charged surface: 355.838  Volume: 364.25
  Hydrophobic surface: 444.168  Hydrophilic surface: 243.813
 
 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:


MMs03797795
PUBCHEM-ZINC06563766