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OTAVA-ZINC00955275

 MMsINC code: MMs02558091
Type: Neutral
Formula: C20H18N4O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc3OCCOc3cc2)cc1
InChI:   InChI=1/C20H18N4O5S/c1-13-8-9-21-20(22-13)24-30(26,27)16-5-3-15(4-6-16)23-19(25)14-2-7-17-18(12-14)29-11-10-28-17/h2-9,12H,10-11H2,1H3,(H,23,25)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.453 g/mol  logS: -5.0843  SlogP: 2.60932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451116  Sterimol/B1: 2.36288  Sterimol/B2: 2.49294  Sterimol/B3: 5.55145
  Sterimol/B4: 8.81906  Sterimol/L: 18.8432 
 
 Surface and Volume Properties
  Accessible surface: 671.167  Positive charged surface: 415.36  Negative charged surface: 255.806  Volume: 364.375
  Hydrophobic surface: 507.25  Hydrophilic surface: 163.917
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.