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ASINEX-ZINC00879575

 MMsINC code: MMs00205274
Type: Neutral
Formula: C21H22N4O7S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1
InChI:   InChI=1/C21H22N4O7S/c1-29-15-6-5-7-16(30-2)19(15)20(26)22-13-8-10-14(11-9-13)33(27,28)25-17-12-18(31-3)24-21(23-17)32-4/h5-12H,1-4H3,(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)=69.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.494 g/mol  logS: -5.34535  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148856  Sterimol/B1: 2.52177  Sterimol/B2: 3.95155  Sterimol/B3: 7.18728
  Sterimol/B4: 8.29172  Sterimol/L: 18.6158 
 
 Surface and Volume Properties
  Accessible surface: 748.771  Positive charged surface: 531.845  Negative charged surface: 216.926  Volume: 411
  Hydrophobic surface: 572.07  Hydrophilic surface: 176.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.