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ENAMINE-ZINC03189760

 MMsINC code: MMs01300719
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-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6879 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: 0.303225  Sterimol/B1: 2.80201  Sterimol/B2: 5.35448  Sterimol/B3: 5.3799
  Sterimol/B4: 6.23802  Sterimol/L: 12.1942 
 
 Surface and Volume Properties
  Accessible surface: 543.129  Positive charged surface: 301.358  Negative charged surface: 241.771  Volume: 335.25
  Hydrophobic surface: 422.47  Hydrophilic surface: 120.659
 
 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


MMs01300720
ENAMINE-ZINC03189760