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PUBCHEM-ZINC06094305

 MMsINC code: MMs03540465
Type: Neutral
Formula: C18H25ClN2O2S
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCCCCCN)ccc2
InChI:   InChI=1/C18H25ClN2O2S/c19-17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)21-14-6-4-2-1-3-5-13-20/h7-12,21H,1-6,13-14,20H2

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Potential Energy
Epot(MMFF94)=25.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.929 g/mol  logS: -5.36391  SlogP: 4.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808377  Sterimol/B1: 2.4477  Sterimol/B2: 4.11167  Sterimol/B3: 6.25581
  Sterimol/B4: 6.48221  Sterimol/L: 19.4336 
 
 Surface and Volume Properties
  Accessible surface: 649.97  Positive charged surface: 398.878  Negative charged surface: 243.603  Volume: 350.25
  Hydrophobic surface: 508.954  Hydrophilic surface: 141.016
 
 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


MMs03540466
PUBCHEM-ZINC06094305