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ENAMINE-ZINC03294182

 MMsINC code: MMs01354950
Type: Neutral
Formula: C18H18N2O4S
SMILES:   s1c2c(nc1COC(=O)C(NC(=O)c1occc1)C(C)C)cccc2
InChI:   InChI=1/C18H18N2O4S/c1-11(2)16(20-17(21)13-7-5-9-23-13)18(22)24-10-15-19-12-6-3-4-8-14(12)25-15/h3-9,11,16H,10H2,1-2H3,(H,20,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=67.0632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -4.70633  SlogP: 3.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619492  Sterimol/B1: 2.42796  Sterimol/B2: 2.91876  Sterimol/B3: 5.01332
  Sterimol/B4: 5.63505  Sterimol/L: 19.9738 
 
 Surface and Volume Properties
  Accessible surface: 622.542  Positive charged surface: 336.57  Negative charged surface: 285.972  Volume: 325.875
  Hydrophobic surface: 491.282  Hydrophilic surface: 131.26
 
 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.