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PUBCHEM-ZINC04730659

 MMsINC code: MMs03163680
Type: Neutral
Formula: C16H12IN3S
SMILES:   Ic1ccccc1C1c2c(SC(=N)C1C#N)cc(N)cc2
InChI:   InChI=1/C16H12IN3S/c17-13-4-2-1-3-10(13)15-11-6-5-9(19)7-14(11)21-16(20)12(15)8-18/h1-7,12,15,20H,19H2/b20-16-/t12-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.263 g/mol  logS: -5.07122  SlogP: 4.22805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205062  Sterimol/B1: 3.22829  Sterimol/B2: 3.34956  Sterimol/B3: 6.88813
  Sterimol/B4: 7.37175  Sterimol/L: 12.3989 
 
 Surface and Volume Properties
  Accessible surface: 505.367  Positive charged surface: 222.242  Negative charged surface: 283.124  Volume: 291.25
  Hydrophobic surface: 304.972  Hydrophilic surface: 200.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.