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CHEMBRIDGE-ZINC02773008

 MMsINC code: MMs00716183
Type: Neutral
Formula: C13H21NOS
SMILES:   s1cccc1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C13H21NOS/c1-3-5-7-11(4-2)10-14-13(15)12-8-6-9-16-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -4.12931  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559713  Sterimol/B1: 2.31459  Sterimol/B2: 2.6047  Sterimol/B3: 3.78268
  Sterimol/B4: 8.03231  Sterimol/L: 15.7093 
 
 Surface and Volume Properties
  Accessible surface: 512.243  Positive charged surface: 316.269  Negative charged surface: 195.974  Volume: 253
  Hydrophobic surface: 425.963  Hydrophilic surface: 86.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.