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CHEMSTAR-ZINC04063604

 MMsINC code: MMs01092489
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\c1ccc(cc1)C)c1ccc
(cc1)C
InChI:   InChI=1/C26H23N3OS2/c1-4-28-21-7-5-6-8-22(21)31-25(28)23-24(30)29(20-15-11-18(3)12-16-20)26(32-23)27-19-13-9-17(2)10-14-19/h5-16H,4H2,1-3H3/b25-23-,27-26-

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Potential Energy
Epot(MMFF94)=183.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -8.6521  SlogP: 6.87224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683164  Sterimol/B1: 2.20851  Sterimol/B2: 5.49752  Sterimol/B3: 7.31897
  Sterimol/B4: 8.53104  Sterimol/L: 17.283 
 
 Surface and Volume Properties
  Accessible surface: 734.133  Positive charged surface: 407.427  Negative charged surface: 326.706  Volume: 430.625
  Hydrophobic surface: 626.369  Hydrophilic surface: 107.764
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.