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IBS-ZINC02242474

 MMsINC code: MMs01813853
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCCC=1CCCCC=1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O2S/c1-17-12-13-20(16-18(17)2)31(29,30)28-24-23(25-15-14-19-8-4-3-5-9-19)26-21-10-6-7-11-22(21)27-24/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=90.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -5.68009  SlogP: 5.34984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880742  Sterimol/B1: 2.21113  Sterimol/B2: 3.48279  Sterimol/B3: 7.31734
  Sterimol/B4: 8.92513  Sterimol/L: 18.9409 
 
 Surface and Volume Properties
  Accessible surface: 720.766  Positive charged surface: 453.079  Negative charged surface: 267.687  Volume: 417.5
  Hydrophobic surface: 586.4  Hydrophilic surface: 134.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.