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IFLAB-ZINC04139261

 MMsINC code: MMs02021516
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C1CC1)C
InChI:   InChI=1/C15H22N2O2S/c1-11(16-15(18)12-4-5-12)14(13-3-2-10-20-13)17-6-8-19-9-7-17/h2-3,10-12,14H,4-9H2,1H3,(H,16,18)/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=83.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -2.16312  SlogP: 2.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108198  Sterimol/B1: 1.98726  Sterimol/B2: 4.10545  Sterimol/B3: 4.97426
  Sterimol/B4: 6.91244  Sterimol/L: 14.3693 
 
 Surface and Volume Properties
  Accessible surface: 523.846  Positive charged surface: 355.347  Negative charged surface: 168.499  Volume: 290
  Hydrophobic surface: 424.526  Hydrophilic surface: 99.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02021517
IFLAB-ZINC04139261