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OTAVA-ZINC01945049

 MMsINC code: MMs02572529
Type: Neutral
Formula: C15H20N2O3S
SMILES:   s1c2N=CN(C(C(OCC(C)C)=O)C)C(=O)c2cc1CC
InChI:   InChI=1/C15H20N2O3S/c1-5-11-6-12-13(21-11)16-8-17(14(12)18)10(4)15(19)20-7-9(2)3/h6,8-10H,5,7H2,1-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -3.92804  SlogP: 3.01377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445222  Sterimol/B1: 2.66052  Sterimol/B2: 3.58245  Sterimol/B3: 4.11758
  Sterimol/B4: 6.4673  Sterimol/L: 17.9762 
 
 Surface and Volume Properties
  Accessible surface: 565.967  Positive charged surface: 356.6  Negative charged surface: 209.367  Volume: 295.625
  Hydrophobic surface: 391.743  Hydrophilic surface: 174.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.