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ASINEX-ZINC00814535

 MMsINC code: MMs00177692
Type: Neutral
Formula: C18H22N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H22N2O4S/c1-20(13-18(21)19-12-16-7-4-10-24-16)25(22,23)17-9-8-14-5-2-3-6-15(14)11-17/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,19,21)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -4.04391  SlogP: 1.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299396  Sterimol/B1: 2.19017  Sterimol/B2: 2.56461  Sterimol/B3: 4.47017
  Sterimol/B4: 7.40465  Sterimol/L: 19.6331 
 
 Surface and Volume Properties
  Accessible surface: 625.708  Positive charged surface: 405.337  Negative charged surface: 209.415  Volume: 334.625
  Hydrophobic surface: 522.397  Hydrophilic surface: 103.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.