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APOLLO-ZINC02169538

 MMsINC code: MMs00050989
Type: Neutral
Formula: C14H17ClN2O2S
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCN)ccc2
InChI:   InChI=1/C14H17ClN2O2S/c15-13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)17-10-2-1-9-16/h3-8,17H,1-2,9-10,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.821 g/mol  logS: -3.92993  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167263  Sterimol/B1: 2.45975  Sterimol/B2: 3.35687  Sterimol/B3: 6.08965
  Sterimol/B4: 7.08421  Sterimol/L: 15.1183 
 
 Surface and Volume Properties
  Accessible surface: 529.34  Positive charged surface: 292.474  Negative charged surface: 229.376  Volume: 277
  Hydrophobic surface: 387.217  Hydrophilic surface: 142.123
 
 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


MMs00050990
APOLLO-ZINC02169538