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PUBCHEM-ZINC04482184

 MMsINC code: MMs03125388
Type: Neutral
Formula: C27H21Cl2F2N2OPS2
SMILES:   Cl\C(=C\P(=O)(Nc1sc(cn1)Cc1ccc(SC(F)F)cc1)\C=C(/Cl)\c1ccccc1
)\c1ccccc1
InChI:   InChI=1/C27H21Cl2F2N2OPS2/c28-24(20-7-3-1-4-8-20)17-35(34,18-25(29)21-9-5-2-6-10-21)33-27-32-16-23(37-27)15-19-11-13-22(14-12-19)36-26(30)31/h1-14,16-18,26H,15H2,(H,32,33,34)/b24-17+,25-18+

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Potential Energy
Epot(MMFF94)=151.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.486 g/mol  logS: -8.8985  SlogP: 9.56307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167965  Sterimol/B1: 3.2124  Sterimol/B2: 4.28369  Sterimol/B3: 6.34847
  Sterimol/B4: 7.68407  Sterimol/L: 17.1664 
 
 Surface and Volume Properties
  Accessible surface: 792.375  Positive charged surface: 365.045  Negative charged surface: 427.329  Volume: 501.25
  Hydrophobic surface: 644.609  Hydrophilic surface: 147.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.