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MAYBRIDGE-ZINC01048050

 MMsINC code: MMs02157349
Type: Neutral
Formula: C22H24ClN3O4S2
SMILES:   Clc1c2c(sc1C(=O)NNC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1)cccc2
InChI:   InChI=1/C22H24ClN3O4S2/c1-3-13-26(14-4-2)32(29,30)16-11-9-15(10-12-16)21(27)24-25-22(28)20-19(23)17-7-5-6-8-18(17)31-20/h5-12H,3-4,13-14H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.036 g/mol  logS: -6.94256  SlogP: 4.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299632  Sterimol/B1: 2.01167  Sterimol/B2: 2.80375  Sterimol/B3: 5.51157
  Sterimol/B4: 8.16214  Sterimol/L: 23.4309 
 
 Surface and Volume Properties
  Accessible surface: 762.639  Positive charged surface: 382.633  Negative charged surface: 374.259  Volume: 431.875
  Hydrophobic surface: 574.961  Hydrophilic surface: 187.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.