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ENAMINE-ZINC03356253

 MMsINC code: MMs01392860
Type: Neutral
Formula: C17H19ClN2O3S2
SMILES:   Clc1ccc(SC(C(=O)NCCc2ccc(S(=O)(=O)N)cc2)C)cc1
InChI:   InChI=1/C17H19ClN2O3S2/c1-12(24-15-6-4-14(18)5-7-15)17(21)20-11-10-13-2-8-16(9-3-13)25(19,22)23/h2-9,12H,10-11H2,1H3,(H,20,21)(H2,19,22,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.935 g/mol  logS: -5.69633  SlogP: 2.82687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470587  Sterimol/B1: 1.969  Sterimol/B2: 3.39935  Sterimol/B3: 3.73017
  Sterimol/B4: 10.3453  Sterimol/L: 17.5851 
 
 Surface and Volume Properties
  Accessible surface: 651.235  Positive charged surface: 315.737  Negative charged surface: 335.498  Volume: 346.875
  Hydrophobic surface: 437.531  Hydrophilic surface: 213.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01392861
ENAMINE-ZINC03356253