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CHEMSTAR-ZINC04088310

 MMsINC code: MMs01101192
Type: Neutral
Formula: C28H28N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(/C/1=N/c1ccc(N(CC)CC)cc1)
c1cc(ccc1)C
InChI:   InChI=1/C28H28N4OS2/c1-5-31(6-2)21-16-14-20(15-17-21)29-28-32(22-11-9-10-19(3)18-22)26(33)25(35-28)27-30(4)23-12-7-8-13-24(23)34-27/h7-18H,5-6H2,1-4H3/b27-25-,29-28-

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Potential Energy
Epot(MMFF94)=183.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.691 g/mol  logS: -8.4328  SlogP: 7.01992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082437  Sterimol/B1: 2.16273  Sterimol/B2: 5.29048  Sterimol/B3: 6.44725
  Sterimol/B4: 10.7011  Sterimol/L: 18.9604 
 
 Surface and Volume Properties
  Accessible surface: 817.076  Positive charged surface: 503.062  Negative charged surface: 314.015  Volume: 480.375
  Hydrophobic surface: 665.541  Hydrophilic surface: 151.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.