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NCID-ZINC01679954

 MMsINC code: MMs02314435
Type: Neutral
Formula: C10H10INO2S
SMILES:   IC(C#N)(CS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C10H10INO2S/c1-10(11,7-12)8-15(13,14)9-5-3-2-4-6-9/h2-6H,8H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.165 g/mol  logS: -4.03842  SlogP: 2.59748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11555  Sterimol/B1: 2.86442  Sterimol/B2: 3.04253  Sterimol/B3: 4.95062
  Sterimol/B4: 5.36797  Sterimol/L: 12.5775 
 
 Surface and Volume Properties
  Accessible surface: 431.059  Positive charged surface: 167.898  Negative charged surface: 263.161  Volume: 224.25
  Hydrophobic surface: 318.449  Hydrophilic surface: 112.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.