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NCID-ZINC04683504

 MMsINC code: MMs02393082
Type: Neutral
Formula: C8H15NOS
SMILES:   S1CC(NC(=O)C1CC)CC
InChI:   InChI=1/C8H15NOS/c1-3-6-5-11-7(4-2)8(10)9-6/h6-7H,3-5H2,1-2H3,(H,9,10)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=37.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -1.96179  SlogP: 1.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068875  Sterimol/B1: 2.70317  Sterimol/B2: 3.11095  Sterimol/B3: 3.32881
  Sterimol/B4: 4.66392  Sterimol/L: 12.5497 
 
 Surface and Volume Properties
  Accessible surface: 369.465  Positive charged surface: 253.621  Negative charged surface: 115.843  Volume: 171.875
  Hydrophobic surface: 245.016  Hydrophilic surface: 124.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.