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PHARMEK-ZINC01268752

 MMsINC code: MMs02619952
Type: Neutral
Formula: C15H14IN3OS
SMILES:   Ic1ccc(nc1)NC(=S)NC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C15H14IN3OS/c1-9-3-5-12(10(2)7-9)14(20)19-15(21)18-13-6-4-11(16)8-17-13/h3-8H,1-2H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=125.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.267 g/mol  logS: -5.81084  SlogP: 3.42984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00549298  Sterimol/B1: 2.52272  Sterimol/B2: 2.64405  Sterimol/B3: 3.05255
  Sterimol/B4: 5.67664  Sterimol/L: 19.1358 
 
 Surface and Volume Properties
  Accessible surface: 566.405  Positive charged surface: 281.947  Negative charged surface: 284.458  Volume: 301.875
  Hydrophobic surface: 457.705  Hydrophilic surface: 108.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.