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ENAMINE-ZINC03374961

MMsINC code: MMs01403806

Type: Ionized
Formula: C13H16NO5S-
SMILES:   S(=O)(=O)(NC(C)C)c1cc(ccc1OC)\C=C\C(=O)[O-]
InChI:   InChI=1/C13H17NO5S/c1-9(2)14-20(17,18)12-8-10(5-7-13(15)16)4-6-11(12)19-3/h4-9,14H,1-3H3,(H,15,16)/p-1/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -2.66333  SlogP: 0.145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110222  Sterimol/B1: 2.81671  Sterimol/B2: 3.76822  Sterimol/B3: 4.47224
  Sterimol/B4: 6.77298  Sterimol/L: 15.577 
 
 Surface and Volume Properties
  Accessible surface: 520.552  Positive charged surface: 294.94  Negative charged surface: 225.612  Volume: 266.625
  Hydrophobic surface: 293.747  Hydrophilic surface: 226.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01403805
ENAMINE-ZINC03374961