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NCID-ZINC01764514

 MMsINC code: MMs02369005
Type: Neutral
Formula: C11H12INO2S2
SMILES:   Ic1ccc(NC(=O)CSC(=S)OCC)cc1
InChI:   InChI=1/C11H12INO2S2/c1-2-15-11(16)17-7-10(14)13-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=64.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.258 g/mol  logS: -5.61499  SlogP: 3.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141453  Sterimol/B1: 2.59099  Sterimol/B2: 3.19103  Sterimol/B3: 3.29847
  Sterimol/B4: 4.69169  Sterimol/L: 19.3493 
 
 Surface and Volume Properties
  Accessible surface: 534.2  Positive charged surface: 240.606  Negative charged surface: 293.593  Volume: 264.5
  Hydrophobic surface: 362.811  Hydrophilic surface: 171.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.