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PUBCHEM-ZINC01100820

 MMsINC code: MMs02770182
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S1CCCN2C1=N\C(=C\c1ccccc1OC)\C2=O
InChI:   InChI=1/C14H14N2O2S/c1-18-12-6-3-2-5-10(12)9-11-13(17)16-7-4-8-19-14(16)15-11/h2-3,5-6,9H,4,7-8H2,1H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.07614  SlogP: 2.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530966  Sterimol/B1: 2.49058  Sterimol/B2: 2.55933  Sterimol/B3: 3.73382
  Sterimol/B4: 6.7365  Sterimol/L: 14.7191 
 
 Surface and Volume Properties
  Accessible surface: 481.626  Positive charged surface: 323.997  Negative charged surface: 157.63  Volume: 253.375
  Hydrophobic surface: 383.172  Hydrophilic surface: 98.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.