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COMGENEX-ZINC06868816

 MMsINC code: MMs01217189
Type: Neutral
Formula: C19H26N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(C)c(C)c(n1)N(C)C
InChI:   InChI=1/C19H26N4O2S/c1-13-14(2)21-19(22-17(13)23(3)4)26-12-15-7-6-8-16(11-15)18(24)20-9-10-25-5/h6-8,11H,9-10,12H2,1-5H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=87.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -4.68008  SlogP: 3.09434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535604  Sterimol/B1: 2.87318  Sterimol/B2: 4.03604  Sterimol/B3: 5.78965
  Sterimol/B4: 5.93869  Sterimol/L: 20.6884 
 
 Surface and Volume Properties
  Accessible surface: 702.897  Positive charged surface: 527.698  Negative charged surface: 175.199  Volume: 372.25
  Hydrophobic surface: 602.92  Hydrophilic surface: 99.977
 
 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.