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CHEMSTAR-ZINC04088803

 MMsINC code: MMs01101222
Type: Neutral
Formula: C27H19ClN4OS2
SMILES:   Clc1cc2N(C)/C(/Sc2cc1)=C\1/S\C(=N/c2cc3c(nccc3)cc2)\N(C/1=O)
c1cc(ccc1)C
InChI:   InChI=1/C27H19ClN4OS2/c1-16-5-3-7-20(13-16)32-25(33)24(26-31(2)22-15-18(28)8-11-23(22)34-26)35-27(32)30-19-9-10-21-17(14-19)6-4-12-29-21/h3-15H,1-2H3/b26-24-,30-27-

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Potential Energy
Epot(MMFF94)=177.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.061 g/mol  logS: -9.1738  SlogP: 7.37532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650658  Sterimol/B1: 2.25885  Sterimol/B2: 2.35488  Sterimol/B3: 6.03983
  Sterimol/B4: 11.9916  Sterimol/L: 20.5896 
 
 Surface and Volume Properties
  Accessible surface: 777.554  Positive charged surface: 411.36  Negative charged surface: 360.453  Volume: 455.625
  Hydrophobic surface: 670.217  Hydrophilic surface: 107.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.