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CHEMDIV-ZINC06809595

 MMsINC code: MMs01037231
Type: Ionized
Formula: C17H27ClN3O2S+
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C17H26ClN3O2S/c1-20-10-12-21(13-11-20)17-5-3-2-4-16(17)19-24(22,23)15-8-6-14(18)7-9-15/h6-9,16-17,19H,2-5,10-13H2,1H3/p+1/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=55.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.941 g/mol  logS: -2.8333  SlogP: 0.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174842  Sterimol/B1: 2.5357  Sterimol/B2: 3.63344  Sterimol/B3: 4.01701
  Sterimol/B4: 7.94632  Sterimol/L: 14.2438 
 
 Surface and Volume Properties
  Accessible surface: 551.145  Positive charged surface: 374.501  Negative charged surface: 176.644  Volume: 350.125
  Hydrophobic surface: 474.646  Hydrophilic surface: 76.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01037230
CHEMDIV-ZINC06809595