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IBS-ZINC04898487

 MMsINC code: MMs01905899
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(OC)cc1)=N/N=C/c1ccccc1O
InChI:   InChI=1/C18H17N3O3S/c1-24-14-8-6-12(7-9-14)10-16-17(23)20-18(25-16)21-19-11-13-4-2-3-5-15(13)22/h2-9,11,16,22H,10H2,1H3,(H,20,21,23)/b19-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.96681  SlogP: 2.56497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126738  Sterimol/B1: 2.17028  Sterimol/B2: 2.8088  Sterimol/B3: 3.15777
  Sterimol/B4: 7.35525  Sterimol/L: 20.3829 
 
 Surface and Volume Properties
  Accessible surface: 617.936  Positive charged surface: 380.422  Negative charged surface: 237.514  Volume: 324.625
  Hydrophobic surface: 442.198  Hydrophilic surface: 175.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.