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MAYBRIDGE-ZINC02154166

 MMsINC code: MMs02158932
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1c(c(-c2ccccc2)c(C#N)c1SC)-c1nc(SCC(=O)N)ncc1
InChI:   InChI=1/C18H14N4OS3/c1-24-17-12(9-19)15(11-5-3-2-4-6-11)16(26-17)13-7-8-21-18(22-13)25-10-14(20)23/h2-8H,10H2,1H3,(H2,20,23)

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Potential Energy
Epot(MMFF94)=57.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -8.31714  SlogP: 4.04308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368392  Sterimol/B1: 3.32565  Sterimol/B2: 3.50155  Sterimol/B3: 3.55937
  Sterimol/B4: 8.0353  Sterimol/L: 18.0986 
 
 Surface and Volume Properties
  Accessible surface: 616.394  Positive charged surface: 351.481  Negative charged surface: 264.913  Volume: 350.5
  Hydrophobic surface: 371.661  Hydrophilic surface: 244.733
 
 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.