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ENAMINE-ZINC03265505

 MMsINC code: MMs01339402
Type: Neutral
Formula: C18H23ClN2O4S
SMILES:   Clc1cc(C)c(OCC(O)CNCCc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C18H23ClN2O4S/c1-13-10-15(19)4-7-18(13)25-12-16(22)11-21-9-8-14-2-5-17(6-3-14)26(20,23)24/h2-7,10,16,21-22H,8-9,11-12H2,1H3,(H2,20,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.911 g/mol  logS: -3.9504  SlogP: 1.86779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268897  Sterimol/B1: 1.969  Sterimol/B2: 3.4378  Sterimol/B3: 3.83267
  Sterimol/B4: 6.82065  Sterimol/L: 22.9272 
 
 Surface and Volume Properties
  Accessible surface: 687.747  Positive charged surface: 388.158  Negative charged surface: 299.59  Volume: 357
  Hydrophobic surface: 497.717  Hydrophilic surface: 190.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01339403
ENAMINE-ZINC03265505