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PUBCHEM-ZINC02749049

 MMsINC code: MMs02916191
Type: Neutral
Formula: C16H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CCCC1)C
InChI:   InChI=1/C16H22N2O2S/c1-9-6-7-11-12(8-9)21-16(13(11)14(17)19)18-15(20)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H2,17,19)(H,18,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -4.74743  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435761  Sterimol/B1: 2.33704  Sterimol/B2: 3.24049  Sterimol/B3: 3.26165
  Sterimol/B4: 7.23398  Sterimol/L: 16.5846 
 
 Surface and Volume Properties
  Accessible surface: 552.212  Positive charged surface: 396.056  Negative charged surface: 156.156  Volume: 292.375
  Hydrophobic surface: 411.991  Hydrophilic surface: 140.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.