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ENAMINE-ZINC02619664

 MMsINC code: MMs01254510
Type: Neutral
Formula: C17H16N2O4S
SMILES:   S(Cc1cc(ccc1OCC)C(=O)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C17H16N2O4S/c1-3-21-14-7-6-12(11(2)20)9-13(14)10-24-17-19-18-16(23-17)15-5-4-8-22-15/h4-9H,3,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -7.00026  SlogP: 4.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336482  Sterimol/B1: 2.40406  Sterimol/B2: 3.23557  Sterimol/B3: 3.61454
  Sterimol/B4: 10.6836  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 615.607  Positive charged surface: 327.763  Negative charged surface: 287.844  Volume: 314.25
  Hydrophobic surface: 426.798  Hydrophilic surface: 188.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.