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ENAMINE-ZINC02658208

 MMsINC code: MMs01280451
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CCOc1ccccc1C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3O2S/c1-15(2)24-20(17-9-11-18(25-4)12-10-17)22-23-21(24)27-14-13-26-19-8-6-5-7-16(19)3/h5-12,15H,13-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=98.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -6.89618  SlogP: 5.10962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198884  Sterimol/B1: 2.04638  Sterimol/B2: 3.05874  Sterimol/B3: 4.15767
  Sterimol/B4: 7.45833  Sterimol/L: 22.4475 
 
 Surface and Volume Properties
  Accessible surface: 685.487  Positive charged surface: 443.251  Negative charged surface: 242.236  Volume: 377.625
  Hydrophobic surface: 582.889  Hydrophilic surface: 102.598
 
 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.