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OAKWOOD-ZINC02584885

 MMsINC code: MMs02547161
Type: Tautomer
Formula: C14H16N2OS
SMILES:   S1CC(=C(C(=O)N)C1=N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H16N2OS/c1-8(2)9-3-5-10(6-4-9)11-7-18-14(16)12(11)13(15)17/h3-6,8,16H,7H2,1-2H3,(H2,15,17)/b16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -5.39515  SlogP: 2.77297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785635  Sterimol/B1: 2.40546  Sterimol/B2: 3.754  Sterimol/B3: 4.39301
  Sterimol/B4: 5.35311  Sterimol/L: 14.4521 
 
 Surface and Volume Properties
  Accessible surface: 480.81  Positive charged surface: 306.306  Negative charged surface: 174.504  Volume: 252.25
  Hydrophobic surface: 250.808  Hydrophilic surface: 230.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02547160
OAKWOOD-ZINC02584885