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CHEMBRIDGE-ZINC02671208

MMsINC code: MMs00713031

Type: Neutral
Formula: C17H14N2O3S
SMILES:   S1C(CC(=O)c2ccccc2)C(=O)N=C1Nc1ccc(O)cc1
InChI:   InChI=1/C17H14N2O3S/c20-13-8-6-12(7-9-13)18-17-19-16(22)15(23-17)10-14(21)11-4-2-1-3-5-11/h1-9,15,20H,10H2,(H,18,19,22)/t15-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -4.88495  SlogP: 3.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432866  Sterimol/B1: 2.097  Sterimol/B2: 3.36351  Sterimol/B3: 4.92538
  Sterimol/B4: 5.42175  Sterimol/L: 18.1073 
 
 Surface and Volume Properties
  Accessible surface: 561.566  Positive charged surface: 297.658  Negative charged surface: 263.908  Volume: 293.25
  Hydrophobic surface: 369.808  Hydrophilic surface: 191.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.