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NCID-ZINC01663522

 MMsINC code: MMs02299908
Type: Neutral
Formula: C19H14IN3O3S2
SMILES:   Ic1cc2c(N=C(N(Cc3ccc(S(=O)(=O)N)cc3)C2=O)c2sccc2)cc1
InChI:   InChI=1/C19H14IN3O3S2/c20-13-5-8-16-15(10-13)19(24)23(18(22-16)17-2-1-9-27-17)11-12-3-6-14(7-4-12)28(21,25)26/h1-10H,11H2,(H2,21,25,26)

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Potential Energy
Epot(MMFF94)=81.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.375 g/mol  logS: -6.64606  SlogP: 4.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126897  Sterimol/B1: 2.28775  Sterimol/B2: 3.82693  Sterimol/B3: 4.72879
  Sterimol/B4: 9.82702  Sterimol/L: 17.1036 
 
 Surface and Volume Properties
  Accessible surface: 636.825  Positive charged surface: 267.675  Negative charged surface: 369.149  Volume: 366.75
  Hydrophobic surface: 456.876  Hydrophilic surface: 179.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02299909
NCID-ZINC01663522