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CHEMBRIDGE-ZINC02213790

 MMsINC code: MMs00704561
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)cc1C(O)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-9-26-14-6-4-5-12(10-14)17(23)22-19(27)21-13-7-8-16(20)15(11-13)18(24)25/h4-8,10-11H,2-3,9H2,1H3,(H,24,25)(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.61663  SlogP: 4.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014502  Sterimol/B1: 2.86425  Sterimol/B2: 3.31848  Sterimol/B3: 4.02644
  Sterimol/B4: 6.2001  Sterimol/L: 23.0245 
 
 Surface and Volume Properties
  Accessible surface: 681.184  Positive charged surface: 382.35  Negative charged surface: 298.834  Volume: 356.75
  Hydrophobic surface: 461.158  Hydrophilic surface: 220.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00704562
CHEMBRIDGE-ZINC02213790