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ENAMINE-ZINC03189762

 MMsINC code: MMs01300721
Type: Neutral
Formula: C17H27ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC(CN2C(CCCC2C)C)(C)C)cc1
InChI:   InChI=1/C17H27ClN2O2S/c1-13-6-5-7-14(2)20(13)12-17(3,4)19-23(21,22)16-10-8-15(18)9-11-16/h8-11,13-14,19H,5-7,12H2,1-4H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.934 g/mol  logS: -3.91803  SlogP: 3.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262846  Sterimol/B1: 3.46878  Sterimol/B2: 3.93137  Sterimol/B3: 5.69227
  Sterimol/B4: 7.06437  Sterimol/L: 12.7842 
 
 Surface and Volume Properties
  Accessible surface: 547.577  Positive charged surface: 306.864  Negative charged surface: 240.713  Volume: 334.625
  Hydrophobic surface: 429.33  Hydrophilic surface: 118.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01300722
ENAMINE-ZINC03189762