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IBS-ZINC00913149

 MMsINC code: MMs01758329
Type: Neutral
Formula: C21H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H22N4O4S/c1-14-4-8-18(9-5-14)29-13-21(26)24-17-6-10-19(11-7-17)30(27,28)25-20-12-15(2)22-16(3)23-20/h4-12H,13H2,1-3H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -5.08725  SlogP: 3.22016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420254  Sterimol/B1: 3.51477  Sterimol/B2: 4.11682  Sterimol/B3: 4.61561
  Sterimol/B4: 6.83735  Sterimol/L: 21.7673 
 
 Surface and Volume Properties
  Accessible surface: 707.283  Positive charged surface: 411.361  Negative charged surface: 295.922  Volume: 387.875
  Hydrophobic surface: 547.324  Hydrophilic surface: 159.959
 
 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.