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ENAMINE-ZINC06417962

 MMsINC code: MMs01663041
Type: Neutral
Formula: C17H20ClN3O2S2
SMILES:   Clc1cc(NC(=S)Nc2cc(S(=O)(=O)N(CC)CC)ccc2)ccc1
InChI:   InChI=1/C17H20ClN3O2S2/c1-3-21(4-2)25(22,23)16-10-6-9-15(12-16)20-17(24)19-14-8-5-7-13(18)11-14/h5-12H,3-4H2,1-2H3,(H2,19,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.951 g/mol  logS: -5.77096  SlogP: 4.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832812  Sterimol/B1: 2.50597  Sterimol/B2: 3.6679  Sterimol/B3: 5.10186
  Sterimol/B4: 6.82993  Sterimol/L: 17.8571 
 
 Surface and Volume Properties
  Accessible surface: 628.082  Positive charged surface: 325.568  Negative charged surface: 302.515  Volume: 350.75
  Hydrophobic surface: 454.735  Hydrophilic surface: 173.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.