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MAYBRIDGE-ZINC00094984

 MMsINC code: MMs02130890
Type: Neutral
Formula: C14H13N3OS
SMILES:   S(C)c1nc(nc(-c2cc(OC)ccc2)c1C#N)C
InChI:   InChI=1/C14H13N3OS/c1-9-16-13(12(8-15)14(17-9)19-3)10-5-4-6-11(7-10)18-2/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.40918  SlogP: 3.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031294  Sterimol/B1: 2.015  Sterimol/B2: 2.36847  Sterimol/B3: 3.19735
  Sterimol/B4: 8.29562  Sterimol/L: 15.449 
 
 Surface and Volume Properties
  Accessible surface: 502.896  Positive charged surface: 305.203  Negative charged surface: 194.188  Volume: 257
  Hydrophobic surface: 374.185  Hydrophilic surface: 128.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.