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PUBCHEM-ZINC03017951

 MMsINC code: MMs02980565
Type: Neutral
Formula: C12H18N2O2S
SMILES:   s1cccc1C(=O)NCCC(=O)NC(CC)C
InChI:   InChI=1/C12H18N2O2S/c1-3-9(2)14-11(15)6-7-13-12(16)10-5-4-8-17-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,16)(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=8.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -2.24836  SlogP: 1.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405484  Sterimol/B1: 2.25131  Sterimol/B2: 2.49452  Sterimol/B3: 4.31734
  Sterimol/B4: 5.62087  Sterimol/L: 16.9487 
 
 Surface and Volume Properties
  Accessible surface: 517.586  Positive charged surface: 309.818  Negative charged surface: 207.768  Volume: 249.375
  Hydrophobic surface: 392.447  Hydrophilic surface: 125.139
 
 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.