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ENAMINE-ZINC03575622

 MMsINC code: MMs01515631
Type: Neutral
Formula: C17H14N2O3S
SMILES:   s1cccc1CNC(=O)COC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C17H14N2O3S/c20-16(18-10-13-5-3-9-23-13)11-22-17(21)15-8-7-12-4-1-2-6-14(12)19-15/h1-9H,10-11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -4.25521  SlogP: 3.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146693  Sterimol/B1: 3.32839  Sterimol/B2: 3.48578  Sterimol/B3: 3.87542
  Sterimol/B4: 5.98863  Sterimol/L: 19.8945 
 
 Surface and Volume Properties
  Accessible surface: 591.704  Positive charged surface: 306.693  Negative charged surface: 279.475  Volume: 298.5
  Hydrophobic surface: 471.545  Hydrophilic surface: 120.159
 
 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.