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IBS-ZINC06760093

 MMsINC code: MMs01970521
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCc1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O3S/c1-14-19(27-21(23-14)16-6-10-18(26-3)11-7-16)20(24)22-13-12-15-4-8-17(25-2)9-5-15/h4-11H,12-13H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=86.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.48274  SlogP: 4.10819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219447  Sterimol/B1: 2.12062  Sterimol/B2: 3.25546  Sterimol/B3: 4.05952
  Sterimol/B4: 8.57364  Sterimol/L: 23.3422 
 
 Surface and Volume Properties
  Accessible surface: 687.74  Positive charged surface: 459.671  Negative charged surface: 228.069  Volume: 367.75
  Hydrophobic surface: 615.736  Hydrophilic surface: 72.004
 
 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.