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APOLLO-ZINC00154347

 MMsINC code: MMs00044444
Type: Ionized
Formula: C14H20ClN2O2S+
SMILES:   Clc1ccc(S(=O)(=O)N(C2CC2)C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C14H19ClN2O2S/c15-11-1-5-14(6-2-11)20(18,19)17(12-3-4-12)13-7-9-16-10-8-13/h1-2,5-6,12-13,16H,3-4,7-10H2/p+1

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Potential Energy
Epot(MMFF94)=24.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.845 g/mol  logS: -2.88004  SlogP: 1.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208658  Sterimol/B1: 3.01894  Sterimol/B2: 3.83951  Sterimol/B3: 4.8271
  Sterimol/B4: 7.02544  Sterimol/L: 13.2615 
 
 Surface and Volume Properties
  Accessible surface: 513.214  Positive charged surface: 309.461  Negative charged surface: 203.753  Volume: 290.875
  Hydrophobic surface: 381.357  Hydrophilic surface: 131.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00044443
APOLLO-ZINC00154347