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KEYORGANICS-ZINC01393546

 MMsINC code: MMs02101469
Type: Neutral
Formula: C17H12IN3O2S2
SMILES:   IC=1C=Cc2nc(cn2C=1)-c1cc(NS(=O)(=O)c2sccc2)ccc1
InChI:   InChI=1/C17H12IN3O2S2/c18-13-6-7-16-19-15(11-21(16)10-13)12-3-1-4-14(9-12)20-25(22,23)17-5-2-8-24-17/h1-11,20H

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Potential Energy
Epot(MMFF94)=63.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.338 g/mol  logS: -6.51157  SlogP: 4.7815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126241  Sterimol/B1: 2.29143  Sterimol/B2: 3.90061  Sterimol/B3: 4.90892
  Sterimol/B4: 8.22657  Sterimol/L: 17.1541 
 
 Surface and Volume Properties
  Accessible surface: 615.38  Positive charged surface: 232.645  Negative charged surface: 382.734  Volume: 336.875
  Hydrophobic surface: 502.934  Hydrophilic surface: 112.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.