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NCID-ZINC04416666

 MMsINC code: MMs02386425
Type: Neutral
Formula: C19H18N2O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2cc(C)c(cc2C)C)c1
O
InChI:   InChI=1/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.492 g/mol  logS: -6.00206  SlogP: 3.24806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159736  Sterimol/B1: 2.64228  Sterimol/B2: 3.31753  Sterimol/B3: 5.00011
  Sterimol/B4: 7.80987  Sterimol/L: 17.3236 
 
 Surface and Volume Properties
  Accessible surface: 658.857  Positive charged surface: 305.181  Negative charged surface: 343.056  Volume: 366.625
  Hydrophobic surface: 410.22  Hydrophilic surface: 248.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs02386426
NCID-ZINC04416666