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PUBCHEM-ZINC02752926

 MMsINC code: MMs02917071
Type: Neutral
Formula: C25H19ClN4O4S2
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)
c2C)cc1
InChI:   InChI=1/C25H19ClN4O4S2/c1-14-15(2)29-34-25(14)30-36(32,33)17-9-7-16(8-10-17)27-24(31)19-13-21(22-11-12-23(26)35-22)28-20-6-4-3-5-18(19)20/h3-13,30H,1-2H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=106.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.036 g/mol  logS: -8.1  SlogP: 6.27464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319617  Sterimol/B1: 2.17837  Sterimol/B2: 5.92572  Sterimol/B3: 6.80119
  Sterimol/B4: 6.99198  Sterimol/L: 20.6066 
 
 Surface and Volume Properties
  Accessible surface: 800.51  Positive charged surface: 358.913  Negative charged surface: 436.219  Volume: 451.875
  Hydrophobic surface: 639.122  Hydrophilic surface: 161.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.