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PUBCHEM-ZINC01988258

 MMsINC code: MMs02837858
Type: Neutral
Formula: C25H22ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(ccc1)C
(OCCCC)=O
InChI:   InChI=1/C25H22ClN5O6S/c1-2-3-14-37-24(34)16-6-4-7-18(15-16)31-22(32)20(26)21(23(31)33)29-17-8-10-19(11-9-17)38(35,36)30-25-27-12-5-13-28-25/h4-13,15,29H,2-3,14H2,1H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.999 g/mol  logS: -7.6025  SlogP: 3.7789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531978  Sterimol/B1: 4.13857  Sterimol/B2: 4.78575  Sterimol/B3: 6.68314
  Sterimol/B4: 6.69756  Sterimol/L: 23.2294 
 
 Surface and Volume Properties
  Accessible surface: 848.843  Positive charged surface: 482.006  Negative charged surface: 366.838  Volume: 470
  Hydrophobic surface: 599.194  Hydrophilic surface: 249.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.