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ENAMINE-ZINC03363033

 MMsINC code: MMs01396948
Type: Neutral
Formula: C17H19ClN2O2S2
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)C\C=C\c2ccccc2)cc1
InChI:   InChI=1/C17H19ClN2O2S2/c18-16-8-9-17(23-16)24(21,22)20-13-11-19(12-14-20)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.936 g/mol  logS: -4.62945  SlogP: 3.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103646  Sterimol/B1: 3.73551  Sterimol/B2: 4.84666  Sterimol/B3: 4.93166
  Sterimol/B4: 5.35873  Sterimol/L: 17.167 
 
 Surface and Volume Properties
  Accessible surface: 618.869  Positive charged surface: 316.473  Negative charged surface: 302.396  Volume: 336.875
  Hydrophobic surface: 543.243  Hydrophilic surface: 75.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01396949
ENAMINE-ZINC03363033