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OTAVA-ZINC01774963

 MMsINC code: MMs02561905
Type: Neutral
Formula: C21H20N4O7S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccc(cc2)C(OC)=O)cc
1
InChI:   InChI=1/C21H20N4O7S/c1-30-18-12-17(23-21(24-18)32-3)25-33(28,29)16-10-8-15(9-11-16)22-19(26)13-4-6-14(7-5-13)20(27)31-2/h4-12H,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.478 g/mol  logS: -5.62632  SlogP: 2.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043637  Sterimol/B1: 1.969  Sterimol/B2: 2.24791  Sterimol/B3: 5.90096
  Sterimol/B4: 9.66624  Sterimol/L: 20.6449 
 
 Surface and Volume Properties
  Accessible surface: 732.516  Positive charged surface: 479.867  Negative charged surface: 252.65  Volume: 402.875
  Hydrophobic surface: 526.043  Hydrophilic surface: 206.473
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.