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OTAVA-ZINC05236872

 MMsINC code: MMs02590542
Type: Neutral
Formula: C16H17N3OS
SMILES:   S\C(=N/N=C/c1cc(OCc2cc(ccc2)C)ccc1)\N
InChI:   InChI=1/C16H17N3OS/c1-12-4-2-6-14(8-12)11-20-15-7-3-5-13(9-15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -5.30763  SlogP: 3.41882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463504  Sterimol/B1: 2.19864  Sterimol/B2: 2.47423  Sterimol/B3: 5.86832
  Sterimol/B4: 6.21784  Sterimol/L: 18.7562 
 
 Surface and Volume Properties
  Accessible surface: 586.208  Positive charged surface: 345.319  Negative charged surface: 240.889  Volume: 294.5
  Hydrophobic surface: 414.925  Hydrophilic surface: 171.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.