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PUBCHEM-ZINC01988479

 MMsINC code: MMs02838014
Type: Neutral
Formula: C23H20ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(CCc2ccccc2)C1
=O
InChI:   InChI=1/C23H20ClN5O4S/c1-15-11-13-25-23(26-15)28-34(32,33)18-9-7-17(8-10-18)27-20-19(24)21(30)29(22(20)31)14-12-16-5-3-2-4-6-16/h2-11,13,27H,12,14H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.963 g/mol  logS: -6.49547  SlogP: 3.16849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694974  Sterimol/B1: 1.97827  Sterimol/B2: 3.18433  Sterimol/B3: 6.08123
  Sterimol/B4: 11.4751  Sterimol/L: 18.7694 
 
 Surface and Volume Properties
  Accessible surface: 761.35  Positive charged surface: 395.681  Negative charged surface: 365.668  Volume: 426.25
  Hydrophobic surface: 572.952  Hydrophilic surface: 188.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.