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PUBCHEM-ZINC01988252

 MMsINC code: MMs02837852
Type: Neutral
Formula: C24H20ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1C(O
C(C)C)=O
InChI:   InChI=1/C24H20ClN5O6S/c1-14(2)36-23(33)17-6-3-4-7-18(17)30-21(31)19(25)20(22(30)32)28-15-8-10-16(11-9-15)37(34,35)29-24-26-12-5-13-27-24/h3-14,28H,1-2H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.972 g/mol  logS: -7.21272  SlogP: 3.3872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703862  Sterimol/B1: 3.09763  Sterimol/B2: 3.78697  Sterimol/B3: 6.92098
  Sterimol/B4: 8.67341  Sterimol/L: 20.053 
 
 Surface and Volume Properties
  Accessible surface: 798.269  Positive charged surface: 429.076  Negative charged surface: 369.193  Volume: 455.625
  Hydrophobic surface: 555.212  Hydrophilic surface: 243.057
 
 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.