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ENAMINE-ZINC06084304

 MMsINC code: MMs01654046
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1c(ncc1COC(=O)C(NC(=O)C)C(C)C)-c1ccccc1
InChI:   InChI=1/C17H20N2O3S/c1-11(2)15(19-12(3)20)17(21)22-10-14-9-18-16(23-14)13-7-5-4-6-8-13/h4-9,11,15H,10H2,1-3H3,(H,19,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.3855  SlogP: 3.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606069  Sterimol/B1: 2.76227  Sterimol/B2: 4.10715  Sterimol/B3: 4.11487
  Sterimol/B4: 5.86394  Sterimol/L: 19.1486 
 
 Surface and Volume Properties
  Accessible surface: 595.326  Positive charged surface: 361.459  Negative charged surface: 233.867  Volume: 317.625
  Hydrophobic surface: 470.206  Hydrophilic surface: 125.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.