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PUBCHEM-ZINC00562941

 MMsINC code: MMs02704157
Type: Neutral
Formula: C11H11IN2S
SMILES:   Ic1ccc(Nc2sc(C)c(n2)C)cc1
InChI:   InChI=1/C11H11IN2S/c1-7-8(2)15-11(13-7)14-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=41.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.193 g/mol  logS: -4.09487  SlogP: 4.10814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310891  Sterimol/B1: 2.12812  Sterimol/B2: 2.72339  Sterimol/B3: 3.15127
  Sterimol/B4: 6.0424  Sterimol/L: 14.4566 
 
 Surface and Volume Properties
  Accessible surface: 465.157  Positive charged surface: 209.619  Negative charged surface: 255.537  Volume: 233.875
  Hydrophobic surface: 432.987  Hydrophilic surface: 32.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.