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NCID-ZINC01663596

 MMsINC code: MMs02299981
Type: Tautomer
Formula: C16H12IN3O3S
SMILES:   Ic1cc2c(N=C(N(N/C(/O)=C/C(=O)C)C2=O)c2sccc2)cc1
InChI:   InChI=1/C16H12IN3O3S/c1-9(21)7-14(22)19-20-15(13-3-2-6-24-13)18-12-5-4-10(17)8-11(12)16(20)23/h2-8,19,22H,1H3/b14-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.26 g/mol  logS: -4.92341  SlogP: 3.3798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176129  Sterimol/B1: 2.32112  Sterimol/B2: 2.53392  Sterimol/B3: 5.46698
  Sterimol/B4: 9.9225  Sterimol/L: 14.7862 
 
 Surface and Volume Properties
  Accessible surface: 580.23  Positive charged surface: 254.533  Negative charged surface: 325.697  Volume: 318.125
  Hydrophobic surface: 453.481  Hydrophilic surface: 126.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02299978
NCID-ZINC01663596