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NCID-ZINC01663596

 MMsINC code: MMs02299979
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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Potential Energy
Epot(MMFF94)=81.2348 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: 0.0470031  Sterimol/B1: 2.66398  Sterimol/B2: 3.43463  Sterimol/B3: 4.33378
  Sterimol/B4: 8.75889  Sterimol/L: 15.9941 
 
 Surface and Volume Properties
  Accessible surface: 578.806  Positive charged surface: 245.395  Negative charged surface: 333.411  Volume: 320.25
  Hydrophobic surface: 473.271  Hydrophilic surface: 105.535
 
 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