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APOLLO-ZINC02169539

 MMsINC code: MMs00050991
Type: Neutral
Formula: C15H19ClN2O2S
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCCN)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

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Potential Energy
Epot(MMFF94)=24.7175 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: 0.137891  Sterimol/B1: 2.66472  Sterimol/B2: 3.05929  Sterimol/B3: 6.34561
  Sterimol/B4: 7.03546  Sterimol/L: 16.1237 
 
 Surface and Volume Properties
  Accessible surface: 558.203  Positive charged surface: 316.869  Negative charged surface: 233.844  Volume: 294.25
  Hydrophobic surface: 417.018  Hydrophilic surface: 141.185
 
 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


MMs00050992
APOLLO-ZINC02169539