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IFLAB-ZINC04086900

 MMsINC code: MMs02014665
Type: Neutral
Formula: C15H22N2O3S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C15H22N2O3S/c1-5-20-15(19)13-11-6-7-17(9(2)3)8-12(11)21-14(13)16-10(4)18/h9H,5-8H2,1-4H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=70.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -3.13094  SlogP: 2.91607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646054  Sterimol/B1: 2.22122  Sterimol/B2: 2.43257  Sterimol/B3: 4.5846
  Sterimol/B4: 9.4471  Sterimol/L: 14.3402 
 
 Surface and Volume Properties
  Accessible surface: 567.418  Positive charged surface: 379.229  Negative charged surface: 188.189  Volume: 296.5
  Hydrophobic surface: 425.209  Hydrophilic surface: 142.209
 
 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


MMs02014666
IFLAB-ZINC04086900