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NCID-ZINC01663602

 MMsINC code: MMs02299988
Type: Neutral
Formula: C21H14IN5O2S3
SMILES:   Ic1cc2c(nc(nc2Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)-c2sccc2)cc1
InChI:   InChI=1/C21H14IN5O2S3/c22-13-3-8-17-16(12-13)19(26-20(25-17)18-2-1-10-30-18)24-14-4-6-15(7-5-14)32(28,29)27-21-23-9-11-31-21/h1-12H,(H,23,27)(H,24,25,26)

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Potential Energy
Epot(MMFF94)=74.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.478 g/mol  logS: -8.49894  SlogP: 5.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135212  Sterimol/B1: 2.45211  Sterimol/B2: 4.62901  Sterimol/B3: 5.58109
  Sterimol/B4: 12.4904  Sterimol/L: 16.2474 
 
 Surface and Volume Properties
  Accessible surface: 722.875  Positive charged surface: 305.036  Negative charged surface: 412.438  Volume: 420.75
  Hydrophobic surface: 564.444  Hydrophilic surface: 158.431
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.