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ENAMINE-ZINC03386981

 MMsINC code: MMs01411261
Type: Neutral
Formula: C16H13NO5S
SMILES:   s1c2cc(ccc2nc1)C(OCc1oc(C)c(c1)C(OC)=O)=O
InChI:   InChI=1/C16H13NO5S/c1-9-12(16(19)20-2)6-11(22-9)7-21-15(18)10-3-4-13-14(5-10)23-8-17-13/h3-6,8H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.348 g/mol  logS: -4.66631  SlogP: 3.60772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782892  Sterimol/B1: 2.26174  Sterimol/B2: 2.29902  Sterimol/B3: 5.69631
  Sterimol/B4: 6.59242  Sterimol/L: 18.3954 
 
 Surface and Volume Properties
  Accessible surface: 585.907  Positive charged surface: 352.635  Negative charged surface: 233.271  Volume: 290.375
  Hydrophobic surface: 437.776  Hydrophilic surface: 148.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.