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CHEMSTAR-ZINC04109169

 MMsINC code: MMs01103586
Type: Neutral
Formula: C25H18N4O2S3
SMILES:   s1c2cc(\N=C\3/S\C(=C/4\Sc5c(N\4C)cccc5)\C(=O)N/3c3ccc(O)cc3)
ccc2nc1C
InChI:   InChI=1/C25H18N4O2S3/c1-14-26-18-12-7-15(13-21(18)32-14)27-25-29(16-8-10-17(30)11-9-16)23(31)22(34-25)24-28(2)19-5-3-4-6-20(19)33-24/h3-13,30H,1-2H3/b24-22-,27-25-

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Potential Energy
Epot(MMFF94)=167.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.643 g/mol  logS: -7.6925  SlogP: 6.48902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415857  Sterimol/B1: 2.96475  Sterimol/B2: 3.45381  Sterimol/B3: 3.79179
  Sterimol/B4: 12.2798  Sterimol/L: 20.3433 
 
 Surface and Volume Properties
  Accessible surface: 756  Positive charged surface: 417.099  Negative charged surface: 338.901  Volume: 436.875
  Hydrophobic surface: 595.909  Hydrophilic surface: 160.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.