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CHEMDIV-ZINC02912109

 MMsINC code: MMs00889587
Type: Neutral
Formula: C22H27N5OS
SMILES:   s1c2nc(nc(N3CCN(CC3)C)c2c(C)c1C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C22H27N5OS/c1-14-18-20(27-12-10-26(4)11-13-27)24-16(3)25-22(18)29-19(14)21(28)23-15(2)17-8-6-5-7-9-17/h5-9,15H,10-13H2,1-4H3,(H,23,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=131.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.558 g/mol  logS: -5.38499  SlogP: 3.64644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051518  Sterimol/B1: 3.73472  Sterimol/B2: 3.84921  Sterimol/B3: 3.87917
  Sterimol/B4: 8.39824  Sterimol/L: 19.1082 
 
 Surface and Volume Properties
  Accessible surface: 699  Positive charged surface: 476.984  Negative charged surface: 218.063  Volume: 398.5
  Hydrophobic surface: 608.235  Hydrophilic surface: 90.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00889588
CHEMDIV-ZINC02912109