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IBS-ZINC04258521

 MMsINC code: MMs01882586
Type: Neutral
Formula: C17H27NS
SMILES:   S=C(NC1CCCCC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C17H27NS/c19-16(18-15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,1-11H2,(H,18,19)/t12-,13+,14-,17-

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Potential Energy
Epot(MMFF94)=66.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.476 g/mol  logS: -5.86708  SlogP: 4.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109621  Sterimol/B1: 3.62995  Sterimol/B2: 3.71921  Sterimol/B3: 4.06698
  Sterimol/B4: 4.56188  Sterimol/L: 14.4274 
 
 Surface and Volume Properties
  Accessible surface: 497.608  Positive charged surface: 379.091  Negative charged surface: 118.517  Volume: 287.25
  Hydrophobic surface: 452.003  Hydrophilic surface: 45.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.