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CHEMBRIDGE-ZINC01150082

 MMsINC code: MMs00672269
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1)=N/N=C/c1cc(OC)c(O)cc1
InChI:   InChI=1/C18H17N3O3S/c1-24-15-9-13(7-8-14(15)22)11-19-21-18-20-17(23)16(25-18)10-12-5-3-2-4-6-12/h2-9,11,16,22H,10H2,1H3,(H,20,21,23)/b19-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.444 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: 0.016521  Sterimol/B1: 2.93259  Sterimol/B2: 3.07168  Sterimol/B3: 5.07892
  Sterimol/B4: 6.02007  Sterimol/L: 18.6401 
 
 Surface and Volume Properties
  Accessible surface: 624.004  Positive charged surface: 389.41  Negative charged surface: 234.594  Volume: 327.625
  Hydrophobic surface: 426.863  Hydrophilic surface: 197.141
 
 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.