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IBS-ZINC06764414

 MMsINC code: MMs01971805
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1c(nc(C)c1C(=O)NCc1sccc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H18N2O3S2/c1-11-16(17(21)19-10-13-5-4-8-24-13)25-18(20-11)12-6-7-14(22-2)15(9-12)23-3/h4-9H,10H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=73.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -5.22794  SlogP: 4.39362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189073  Sterimol/B1: 2.03974  Sterimol/B2: 3.38419  Sterimol/B3: 3.82732
  Sterimol/B4: 9.26979  Sterimol/L: 17.4471 
 
 Surface and Volume Properties
  Accessible surface: 649.276  Positive charged surface: 405.497  Negative charged surface: 243.778  Volume: 339.5
  Hydrophobic surface: 575.285  Hydrophilic surface: 73.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.