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CHEMBLOCK-ZINC00034989

 MMsINC code: MMs00487107
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S(Cc1c(C)c(C(=O)C)c(cc1C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C18H18N2O3S/c1-10-8-11(2)16(13(4)21)12(3)14(10)9-24-18-20-19-17(23-18)15-6-5-7-22-15/h5-8H,9H2,1-4H3

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Potential Energy
Epot(MMFF94)=78.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -8.04443  SlogP: 5.01616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370121  Sterimol/B1: 2.28215  Sterimol/B2: 2.81615  Sterimol/B3: 4.03616
  Sterimol/B4: 7.41739  Sterimol/L: 18.5232 
 
 Surface and Volume Properties
  Accessible surface: 591.774  Positive charged surface: 293.906  Negative charged surface: 297.868  Volume: 318.625
  Hydrophobic surface: 444.474  Hydrophilic surface: 147.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.