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ENAMINE-ZINC00155564

 MMsINC code: MMs01225804
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)CC(O)=O
InChI:   InChI=1/C12H14N2O4S/c1-8(15)13-9-2-4-10(5-3-9)14-11(16)6-19-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -2.78414  SlogP: 1.4013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246312  Sterimol/B1: 2.41632  Sterimol/B2: 3.19019  Sterimol/B3: 3.71649
  Sterimol/B4: 4.70509  Sterimol/L: 19.0789 
 
 Surface and Volume Properties
  Accessible surface: 522.529  Positive charged surface: 316.416  Negative charged surface: 206.113  Volume: 247.5
  Hydrophobic surface: 295.715  Hydrophilic surface: 226.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01225805
ENAMINE-ZINC00155564