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PUBCHEM-ZINC06591590

 MMsINC code: MMs03810575
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1c2c(CC(CC2)C)c(C(=O)N)c1NC(=O)CC
InChI:   InChI=1/C13H18N2O2S/c1-3-10(16)15-13-11(12(14)17)8-6-7(2)4-5-9(8)18-13/h7H,3-6H2,1-2H3,(H2,14,17)(H,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -3.61726  SlogP: 2.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408903  Sterimol/B1: 3.04  Sterimol/B2: 3.14767  Sterimol/B3: 3.35282
  Sterimol/B4: 6.43545  Sterimol/L: 15.6245 
 
 Surface and Volume Properties
  Accessible surface: 494.001  Positive charged surface: 342.745  Negative charged surface: 151.256  Volume: 252.25
  Hydrophobic surface: 321.145  Hydrophilic surface: 172.856
 
 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.