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PUBCHEM-ZINC06633800

 MMsINC code: MMs03830655
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)COc2ccc(cc2)C(C)C)cc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-11(2)12-3-6-14(7-4-12)26-10-17(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)=75.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -7.36368  SlogP: 2.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376988  Sterimol/B1: 3.01164  Sterimol/B2: 3.62402  Sterimol/B3: 5.00161
  Sterimol/B4: 5.65375  Sterimol/L: 21.3681 
 
 Surface and Volume Properties
  Accessible surface: 685.472  Positive charged surface: 331.829  Negative charged surface: 353.644  Volume: 362.875
  Hydrophobic surface: 434.031  Hydrophilic surface: 251.441
 
 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:


MMs03830654
PUBCHEM-ZINC06633800