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NANOSIN-ZINC01501903

 MMsINC code: MMs02194421
Type: Neutral
Formula: C21H20N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C21H20N4O5S/c1-29-20-14-18(23-21(24-20)30-2)25-31(27,28)17-11-9-16(10-12-17)22-19(26)13-8-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,22,26)(H,23,24,25)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.48 g/mol  logS: -5.75041  SlogP: 2.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510159  Sterimol/B1: 2.03001  Sterimol/B2: 2.23276  Sterimol/B3: 5.83116
  Sterimol/B4: 9.90618  Sterimol/L: 18.8551 
 
 Surface and Volume Properties
  Accessible surface: 708.45  Positive charged surface: 431.81  Negative charged surface: 276.64  Volume: 390.75
  Hydrophobic surface: 533.61  Hydrophilic surface: 174.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.