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CHEMDIV-ZINC05085024

 MMsINC code: MMs00988716
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c2n(CC(=O)Nc3ccccc3CC)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C18H18N2O3S/c1-3-12-6-4-5-7-14(12)19-16(21)11-20-15(18(22)23-2)10-13-8-9-24-17(13)20/h4-10H,3,11H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=88.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -5.19381  SlogP: 3.95687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185246  Sterimol/B1: 2.53979  Sterimol/B2: 5.87149  Sterimol/B3: 6.24116
  Sterimol/B4: 7.37357  Sterimol/L: 14.3836 
 
 Surface and Volume Properties
  Accessible surface: 591.273  Positive charged surface: 340.944  Negative charged surface: 245.331  Volume: 320.75
  Hydrophobic surface: 511.648  Hydrophilic surface: 79.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.