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IFLAB-ZINC04517522

 MMsINC code: MMs02057121
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(SC)ccc1
InChI:   InChI=1/C18H17N3O2S2/c1-11(22)21-7-6-14-15(9-19)18(25-16(14)10-21)20-17(23)12-4-3-5-13(8-12)24-2/h3-5,8H,6-7,10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=79.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -5.0765  SlogP: 3.76495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172876  Sterimol/B1: 2.10952  Sterimol/B2: 2.13079  Sterimol/B3: 4.16713
  Sterimol/B4: 8.13984  Sterimol/L: 19.4338 
 
 Surface and Volume Properties
  Accessible surface: 610.503  Positive charged surface: 330.917  Negative charged surface: 279.586  Volume: 337.75
  Hydrophobic surface: 430.731  Hydrophilic surface: 179.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.