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PUBCHEM-ZINC04223538

 MMsINC code: MMs03102957
Type: Neutral
Formula: C15H22N2O3S
SMILES:   s1c2c(CCN(C2)CC)c(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C15H22N2O3S/c1-5-17-7-6-10-11(8-17)21-14(12(10)15(19)20-4)16-13(18)9(2)3/h9H,5-8H2,1-4H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=66.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -2.88006  SlogP: 2.77357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394744  Sterimol/B1: 2.77837  Sterimol/B2: 2.91709  Sterimol/B3: 3.73929
  Sterimol/B4: 8.5088  Sterimol/L: 15.7179 
 
 Surface and Volume Properties
  Accessible surface: 563.671  Positive charged surface: 407.636  Negative charged surface: 156.035  Volume: 296.75
  Hydrophobic surface: 436.287  Hydrophilic surface: 127.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03102958
PUBCHEM-ZINC04223538