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PUBCHEM-ZINC02868187

 MMsINC code: MMs02947374
Type: Neutral
Formula: C23H19ClN4O3S2
SMILES:   Clc1cc2c(nc(cc2C(=O)N2CCN(S(=O)(=O)c3sccc3)CC2)-c2cccnc2)cc1
InChI:   InChI=1/C23H19ClN4O3S2/c24-17-5-6-20-18(13-17)19(14-21(26-20)16-3-1-7-25-15-16)23(29)27-8-10-28(11-9-27)33(30,31)22-4-2-12-32-22/h1-7,12-15H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.015 g/mol  logS: -5.70664  SlogP: 4.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160655  Sterimol/B1: 3.50665  Sterimol/B2: 4.11079  Sterimol/B3: 5.9039
  Sterimol/B4: 10.8065  Sterimol/L: 17.6174 
 
 Surface and Volume Properties
  Accessible surface: 723.156  Positive charged surface: 366.076  Negative charged surface: 347.335  Volume: 425.625
  Hydrophobic surface: 605.408  Hydrophilic surface: 117.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.