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COMGENEX-ZINC04630418

 MMsINC code: MMs01152616
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1-c1ccc(cc1)C)CNC(=O)C1CCCCC1
InChI:   InChI=1/C24H28N4OS/c1-18-12-14-21(15-13-18)28-22(16-25-23(29)20-10-6-3-7-11-20)26-27-24(28)30-17-19-8-4-2-5-9-19/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=77.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -7.39868  SlogP: 5.59732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968169  Sterimol/B1: 2.19945  Sterimol/B2: 4.01095  Sterimol/B3: 5.34519
  Sterimol/B4: 9.1804  Sterimol/L: 20.2818 
 
 Surface and Volume Properties
  Accessible surface: 731.468  Positive charged surface: 457.701  Negative charged surface: 273.767  Volume: 419.5
  Hydrophobic surface: 617.986  Hydrophilic surface: 113.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.