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ENAMINE-ZINC05156600

 MMsINC code: MMs01593299
Type: Neutral
Formula: C12H20ClN3O2S
SMILES:   Clc1ncc(S(=O)(=O)NCC(CN(C)C)(C)C)cc1
InChI:   InChI=1/C12H20ClN3O2S/c1-12(2,9-16(3)4)8-15-19(17,18)10-5-6-11(13)14-7-10/h5-7,15H,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.83 g/mol  logS: -1.51347  SlogP: 1.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141973  Sterimol/B1: 2.46543  Sterimol/B2: 3.98535  Sterimol/B3: 4.43828
  Sterimol/B4: 6.45109  Sterimol/L: 14.2132 
 
 Surface and Volume Properties
  Accessible surface: 523.414  Positive charged surface: 313.75  Negative charged surface: 209.664  Volume: 275
  Hydrophobic surface: 398.878  Hydrophilic surface: 124.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01593300
ENAMINE-ZINC05156600