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IBS-ZINC05322954

 MMsINC code: MMs01938884
Type: Neutral
Formula: C16H13N3O3S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2cccnc2)c(C(OC)=O)c1C
InChI:   InChI=1/C16H13N3O3S/c1-8-11(16(20)21-2)13-14(23-8)12(9-4-3-5-19-7-9)10(6-17)15(18)22-13/h3-5,7,12H,18H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.364 g/mol  logS: -3.5311  SlogP: 2.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166203  Sterimol/B1: 2.14068  Sterimol/B2: 2.47328  Sterimol/B3: 5.50613
  Sterimol/B4: 8.21043  Sterimol/L: 13.9785 
 
 Surface and Volume Properties
  Accessible surface: 548.64  Positive charged surface: 338.739  Negative charged surface: 209.901  Volume: 287.125
  Hydrophobic surface: 376.945  Hydrophilic surface: 171.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.