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PUBCHEM-ZINC02790700

 MMsINC code: MMs02927401
Type: Neutral
Formula: C17H19ClN2O4S
SMILES:   Clc1cc(C)c(OCCCC(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C17H19ClN2O4S/c1-12-11-13(18)4-9-16(12)24-10-2-3-17(21)20-14-5-7-15(8-6-14)25(19,22)23/h4-9,11H,2-3,10H2,1H3,(H,20,21)(H2,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.868 g/mol  logS: -4.63675  SlogP: 3.09352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150005  Sterimol/B1: 1.98925  Sterimol/B2: 3.09517  Sterimol/B3: 3.16561
  Sterimol/B4: 6.63735  Sterimol/L: 22.1044 
 
 Surface and Volume Properties
  Accessible surface: 649.581  Positive charged surface: 349.964  Negative charged surface: 299.616  Volume: 333
  Hydrophobic surface: 473.702  Hydrophilic surface: 175.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02927402
PUBCHEM-ZINC02790700