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ENAMINE-ZINC06906323

 MMsINC code: MMs01712328
Type: Neutral
Formula: C22H28N6OS
SMILES:   S(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)c1n2CCCCCc2nn1
InChI:   InChI=1/C22H28N6OS/c1-22(2,3)17-14-19(28(26-17)16-10-6-4-7-11-16)23-20(29)15-30-21-25-24-18-12-8-5-9-13-27(18)21/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H,23,29)

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Potential Energy
Epot(MMFF94)=120.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.573 g/mol  logS: -5.50183  SlogP: 4.48487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269115  Sterimol/B1: 2.2104  Sterimol/B2: 2.74947  Sterimol/B3: 4.88964
  Sterimol/B4: 10.7865  Sterimol/L: 18.9917 
 
 Surface and Volume Properties
  Accessible surface: 730.071  Positive charged surface: 460.274  Negative charged surface: 269.797  Volume: 409.375
  Hydrophobic surface: 563.867  Hydrophilic surface: 166.204
 
 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.