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IFLAB-ZINC00677028

 MMsINC code: MMs01979909
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-15(2)20-7-5-6-8-21(20)31-14-22(28)26-18-9-11-19(12-10-18)32(29,30)27-23-24-16(3)13-17(4)25-23/h5-13,15H,14H2,1-4H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.41582  SlogP: 4.03514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411992  Sterimol/B1: 2.64489  Sterimol/B2: 3.34445  Sterimol/B3: 5.76723
  Sterimol/B4: 8.05319  Sterimol/L: 21.1574 
 
 Surface and Volume Properties
  Accessible surface: 745.499  Positive charged surface: 451.192  Negative charged surface: 294.307  Volume: 420
  Hydrophobic surface: 549.794  Hydrophilic surface: 195.705
 
 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.