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PUBCHEM-ZINC00683051

 MMsINC code: MMs02727006
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(Oc2ccc(cc2)C)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-14-5-9-19(10-6-14)30-17(4)21(27)25-18-7-11-20(12-8-18)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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -6.02604  SlogP: 3.60866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625549  Sterimol/B1: 3.04432  Sterimol/B2: 3.23762  Sterimol/B3: 5.93927
  Sterimol/B4: 6.99858  Sterimol/L: 21.6536 
 
 Surface and Volume Properties
  Accessible surface: 716.879  Positive charged surface: 415.018  Negative charged surface: 301.861  Volume: 400.875
  Hydrophobic surface: 543.684  Hydrophilic surface: 173.195
 
 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.