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IFLAB-ZINC04275188

 MMsINC code: MMs02033913
Type: Neutral
Formula: C18H14N4O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C18H14N4O2S/c1-11(23)22-7-6-14-15(9-20)18(25-16(14)10-22)21-17(24)13-4-2-12(8-19)3-5-13/h2-5H,6-7,10H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=84.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -4.40603  SlogP: 2.91474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214357  Sterimol/B1: 2.14706  Sterimol/B2: 2.36163  Sterimol/B3: 4.23299
  Sterimol/B4: 7.67111  Sterimol/L: 19.3925 
 
 Surface and Volume Properties
  Accessible surface: 589.89  Positive charged surface: 319.713  Negative charged surface: 270.177  Volume: 316.375
  Hydrophobic surface: 366.164  Hydrophilic surface: 223.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.