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ENAMINE-ZINC03376502

 MMsINC code: MMs01404360
Type: Tautomer
Formula: C14H24N2O3S
SMILES:   S(=O)(=O)(NCCCN(CC)CC)c1ccccc1OC
InChI:   InChI=1/C14H24N2O3S/c1-4-16(5-2)12-8-11-15-20(17,18)14-10-7-6-9-13(14)19-3/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -2.02732  SlogP: 1.7054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828028  Sterimol/B1: 2.44269  Sterimol/B2: 2.46612  Sterimol/B3: 5.05635
  Sterimol/B4: 7.49811  Sterimol/L: 15.3062 
 
 Surface and Volume Properties
  Accessible surface: 550.143  Positive charged surface: 371.152  Negative charged surface: 178.991  Volume: 295.25
  Hydrophobic surface: 420.594  Hydrophilic surface: 129.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01404359
ENAMINE-ZINC03376502