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ENAMINE-ZINC03373355

 MMsINC code: MMs01402980
Type: Neutral
Formula: C24H24N6O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)COc2ncnc3n(ncc23)-c2ccccc2)cc
1
InChI:   InChI=1/C24H24N6O4S/c31-22(28-18-9-11-20(12-10-18)35(32,33)29-13-5-2-6-14-29)16-34-24-21-15-27-30(23(21)25-17-26-24)19-7-3-1-4-8-19/h1,3-4,7-12,15,17H,2,5-6,13-14,16H2,(H,28,31)

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Potential Energy
Epot(MMFF94)=108.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.56 g/mol  logS: -6.07861  SlogP: 3.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155092  Sterimol/B1: 3.57318  Sterimol/B2: 3.58294  Sterimol/B3: 4.36152
  Sterimol/B4: 5.51609  Sterimol/L: 25.8392 
 
 Surface and Volume Properties
  Accessible surface: 782.996  Positive charged surface: 505.035  Negative charged surface: 272.217  Volume: 441.75
  Hydrophobic surface: 610.966  Hydrophilic surface: 172.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.