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ASINEX-ZINC04750923

 MMsINC code: MMs00369296
Type: Neutral
Formula: C18H30NO3S+
SMILES:   s1c[n+](CC(OC2CC(CCC2C(C)C)C)=O)c(C)c1CCO
InChI:   InChI=1/C18H30NO3S/c1-12(2)15-6-5-13(3)9-16(15)22-18(21)10-19-11-23-17(7-8-20)14(19)4/h11-13,15-16,20H,5-10H2,1-4H3/q+1/t13-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=88.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.508 g/mol  logS: -4.04967  SlogP: 3.14919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069942  Sterimol/B1: 3.27341  Sterimol/B2: 3.87891  Sterimol/B3: 3.91731
  Sterimol/B4: 6.15028  Sterimol/L: 16.9252 
 
 Surface and Volume Properties
  Accessible surface: 591.253  Positive charged surface: 419.185  Negative charged surface: 172.068  Volume: 345.625
  Hydrophobic surface: 448.21  Hydrophilic surface: 143.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.