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PUBCHEM-ZINC00683110

 MMsINC code: MMs02727052
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(Oc2ccccc2C)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-14-7-5-6-8-20(14)30-17(4)21(27)25-18-9-11-19(12-10-18)31(28,29)26-22-23-15(2)13-16(3)24-22/h5-13,17H,1-4H3,(H,25,27)(H,23,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -5.71259  SlogP: 3.60866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04202  Sterimol/B1: 3.77163  Sterimol/B2: 3.97074  Sterimol/B3: 4.3038
  Sterimol/B4: 6.77677  Sterimol/L: 21.1285 
 
 Surface and Volume Properties
  Accessible surface: 716.703  Positive charged surface: 413.832  Negative charged surface: 302.872  Volume: 405.125
  Hydrophobic surface: 551.523  Hydrophilic surface: 165.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.