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CHEMBRIDGE-ZINC04783864

 MMsINC code: MMs00786643
Type: Neutral
Formula: C16H24N2O2S
SMILES:   S(C(C(=O)NCCN1CCOCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H24N2O2S/c1-13-3-5-15(6-4-13)21-14(2)16(19)17-7-8-18-9-11-20-12-10-18/h3-6,14H,7-12H2,1-2H3,(H,17,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -3.56935  SlogP: 1.92402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291715  Sterimol/B1: 2.66711  Sterimol/B2: 3.02345  Sterimol/B3: 4.33407
  Sterimol/B4: 4.79961  Sterimol/L: 19.3738 
 
 Surface and Volume Properties
  Accessible surface: 593.307  Positive charged surface: 428.522  Negative charged surface: 164.785  Volume: 309.125
  Hydrophobic surface: 490.597  Hydrophilic surface: 102.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00786644
CHEMBRIDGE-ZINC04783864