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OTAVA-ZINC01895750

 MMsINC code: MMs02565223
Type: Neutral
Formula: C20H18N6O4S2
SMILES:   s1cc(nc1Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1)-c1cccnc1
InChI:   InChI=1/C20H18N6O4S2/c1-29-18-10-17(24-19(25-18)30-2)26-32(27,28)15-7-5-14(6-8-15)22-20-23-16(12-31-20)13-4-3-9-21-11-13/h3-12H,1-2H3,(H,22,23)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.534 g/mol  logS: -5.50333  SlogP: 3.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491173  Sterimol/B1: 2.29685  Sterimol/B2: 2.80881  Sterimol/B3: 6.14487
  Sterimol/B4: 8.35419  Sterimol/L: 21.1265 
 
 Surface and Volume Properties
  Accessible surface: 722.801  Positive charged surface: 468.723  Negative charged surface: 254.078  Volume: 399
  Hydrophobic surface: 532.152  Hydrophilic surface: 190.649
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.