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CHEMDIV-ZINC06721093

 MMsINC code: MMs01000614
Type: Neutral
Formula: C22H25N5OS
SMILES:   S1c2n(NC(C1C(=O)N(CC)CC)c1ccc(cc1)C)c(nn2)-c1ccccc1
InChI:   InChI=1/C22H25N5OS/c1-4-26(5-2)21(28)19-18(16-13-11-15(3)12-14-16)25-27-20(23-24-22(27)29-19)17-9-7-6-8-10-17/h6-14,18-19,25H,4-5H2,1-3H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=108.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -6.99514  SlogP: 3.97652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18024  Sterimol/B1: 4.38747  Sterimol/B2: 4.60408  Sterimol/B3: 5.24259
  Sterimol/B4: 7.86223  Sterimol/L: 15.3081 
 
 Surface and Volume Properties
  Accessible surface: 649.433  Positive charged surface: 376.015  Negative charged surface: 273.418  Volume: 393.625
  Hydrophobic surface: 517.31  Hydrophilic surface: 132.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.