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APOLLO-ZINC02149818

 MMsINC code: MMs00050516
Type: Neutral
Formula: C15H19ClN2O2S
SMILES:   Clc1c2c(cc(S(=O)(=O)NCCCCCN)cc2)ccc1
InChI:   InChI=1/C15H19ClN2O2S/c16-15-6-4-5-12-11-13(7-8-14(12)15)21(19,20)18-10-3-1-2-9-17/h4-8,11,18H,1-3,9-10,17H2

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Potential Energy
Epot(MMFF94)=18.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.848 g/mol  logS: -4.1317  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826307  Sterimol/B1: 2.29332  Sterimol/B2: 4.15776  Sterimol/B3: 5.43765
  Sterimol/B4: 6.46327  Sterimol/L: 16.8526 
 
 Surface and Volume Properties
  Accessible surface: 573.332  Positive charged surface: 324.206  Negative charged surface: 238.055  Volume: 295.25
  Hydrophobic surface: 423.062  Hydrophilic surface: 150.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00050517
APOLLO-ZINC02149818