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ENAMINE-ZINC05577907

 MMsINC code: MMs01625046
Type: Neutral
Formula: C19H29N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)CN2CCN(CC2)C(=O)C)cc1
InChI:   InChI=1/C19H29N3O6S/c1-16(23)21-8-6-20(7-9-21)14-17(24)15-28-18-2-4-19(5-3-18)29(25,26)22-10-12-27-13-11-22/h2-5,17,24H,6-15H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=114.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.522 g/mol  logS: -1.55843  SlogP: -0.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499164  Sterimol/B1: 2.22332  Sterimol/B2: 4.5185  Sterimol/B3: 4.53223
  Sterimol/B4: 6.37911  Sterimol/L: 21.5138 
 
 Surface and Volume Properties
  Accessible surface: 706.339  Positive charged surface: 508.791  Negative charged surface: 197.548  Volume: 388.5
  Hydrophobic surface: 550.656  Hydrophilic surface: 155.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01625047
ENAMINE-ZINC05577907