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ENAMINE-ZINC01133394

 MMsINC code: MMs01238494
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-14-5-8-19(11-15(14)2)30-13-21(27)25-18-6-9-20(10-7-18)31(28,29)26-22-23-16(3)12-17(4)24-22/h5-12H,13H2,1-4H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -6.17275  SlogP: 3.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283826  Sterimol/B1: 3.13761  Sterimol/B2: 4.13138  Sterimol/B3: 4.31725
  Sterimol/B4: 7.32368  Sterimol/L: 22.3003 
 
 Surface and Volume Properties
  Accessible surface: 731.734  Positive charged surface: 428.335  Negative charged surface: 303.398  Volume: 403.125
  Hydrophobic surface: 568.605  Hydrophilic surface: 163.129
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.