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APOLLO-ZINC02169539

 MMsINC code: MMs00050992
Type: Ionized
Formula: C15H20ClN2O2S+
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCC[NH3+])ccc2
InChI:   InChI=1/C15H19ClN2O2S/c16-14-8-4-7-13-12(14)6-5-9-15(13)21(19,20)18-11-3-1-2-10-17/h4-9,18H,1-3,10-11,17H2/p+1

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Potential Energy
Epot(MMFF94)=17.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.856 g/mol  logS: -4.10731  SlogP: 2.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783878  Sterimol/B1: 2.56957  Sterimol/B2: 4.32395  Sterimol/B3: 4.60132
  Sterimol/B4: 7.39664  Sterimol/L: 17.2699 
 
 Surface and Volume Properties
  Accessible surface: 578.62  Positive charged surface: 348.234  Negative charged surface: 220.447  Volume: 302.5
  Hydrophobic surface: 420.437  Hydrophilic surface: 158.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00050991
APOLLO-ZINC02169539