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ENAMINE-ZINC02619970

 MMsINC code: MMs01254707
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CCOc1ccc(cc1)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3O2S/c1-15(2)24-20(17-7-11-18(25-4)12-8-17)22-23-21(24)27-14-13-26-19-9-5-16(3)6-10-19/h5-12,15H,13-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=97.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -7.20963  SlogP: 5.10962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017409  Sterimol/B1: 3.24594  Sterimol/B2: 3.95541  Sterimol/B3: 4.43454
  Sterimol/B4: 4.86934  Sterimol/L: 23.4999 
 
 Surface and Volume Properties
  Accessible surface: 696.613  Positive charged surface: 441.723  Negative charged surface: 254.89  Volume: 379.875
  Hydrophobic surface: 584.17  Hydrophilic surface: 112.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.