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IBS-ZINC02275027

 MMsINC code: MMs01821505
Type: Neutral
Formula: C16H25NO3S
SMILES:   S1CCN(CC1)CCCCOc1c(OC)cccc1OC
InChI:   InChI=1/C16H25NO3S/c1-18-14-6-5-7-15(19-2)16(14)20-11-4-3-8-17-9-12-21-13-10-17/h5-7H,3-4,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=93.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.446 g/mol  logS: -2.97817  SlogP: 2.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553182  Sterimol/B1: 2.38828  Sterimol/B2: 3.44951  Sterimol/B3: 3.74678
  Sterimol/B4: 9.4314  Sterimol/L: 17.1262 
 
 Surface and Volume Properties
  Accessible surface: 604.426  Positive charged surface: 491.607  Negative charged surface: 112.819  Volume: 311.5
  Hydrophobic surface: 543.417  Hydrophilic surface: 61.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01821506
IBS-ZINC02275027