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PUBCHEM-ZINC00338795

 MMsINC code: MMs02658619
Type: Neutral
Formula: C17H16N2O3S
SMILES:   S1C(NC(OC)=O)C(O)(N=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H16N2O3S/c1-22-16(20)18-15-17(21,13-10-6-3-7-11-13)19-14(23-15)12-8-4-2-5-9-12/h2-11,15,21H,1H3,(H,18,20)/t15-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -4.73268  SlogP: 3.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085681  Sterimol/B1: 2.17537  Sterimol/B2: 3.1622  Sterimol/B3: 4.08177
  Sterimol/B4: 9.94202  Sterimol/L: 15.5942 
 
 Surface and Volume Properties
  Accessible surface: 570.183  Positive charged surface: 336.411  Negative charged surface: 233.771  Volume: 302.75
  Hydrophobic surface: 443.733  Hydrophilic surface: 126.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.