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ENAMINE-ZINC02622048

 MMsINC code: MMs01256023
Type: Neutral
Formula: C22H23N7OS
SMILES:   S(CC(=O)Nc1n(nc(c1)-c1ccc(cc1)CCC)-c1ccccc1)c1nc([nH]n1)N
InChI:   InChI=1/C22H23N7OS/c1-2-6-15-9-11-16(12-10-15)18-13-19(29(28-18)17-7-4-3-5-8-17)24-20(30)14-31-22-25-21(23)26-27-22/h3-5,7-13H,2,6,14H2,1H3,(H,24,30)(H3,23,25,26,27)

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Potential Energy
Epot(MMFF94)=111.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.54 g/mol  logS: -8.29028  SlogP: 3.92287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142037  Sterimol/B1: 2.48515  Sterimol/B2: 3.37185  Sterimol/B3: 4.19821
  Sterimol/B4: 10.917  Sterimol/L: 22.0726 
 
 Surface and Volume Properties
  Accessible surface: 761.14  Positive charged surface: 449.835  Negative charged surface: 311.305  Volume: 408
  Hydrophobic surface: 489.86  Hydrophilic surface: 271.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.