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CHEMDIV-ZINC06748864

 MMsINC code: MMs01011244
Type: Neutral
Formula: C24H26N4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1C)C)C(=O)NCCN1CCCC1
InChI:   InChI=1/C24H26N4OS/c1-16-5-7-19(17(2)13-16)20-15-28-21-8-6-18(14-22(21)30-24(28)26-20)23(29)25-9-12-27-10-3-4-11-27/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=100.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.85218  SlogP: 4.44634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162439  Sterimol/B1: 2.34935  Sterimol/B2: 3.03914  Sterimol/B3: 3.67301
  Sterimol/B4: 7.54512  Sterimol/L: 23.9094 
 
 Surface and Volume Properties
  Accessible surface: 736.22  Positive charged surface: 460.82  Negative charged surface: 275.4  Volume: 410.75
  Hydrophobic surface: 654.408  Hydrophilic surface: 81.812
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01011245
CHEMDIV-ZINC06748864