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ENAMINE-ZINC03511010

 MMsINC code: MMs01482866
Type: Neutral
Formula: C10H12N2O4S
SMILES:   s1c(ccc1C)C(OCC(=O)NC(=O)NC)=O
InChI:   InChI=1/C10H12N2O4S/c1-6-3-4-7(17-6)9(14)16-5-8(13)12-10(15)11-2/h3-4H,5H2,1-2H3,(H2,11,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -2.28777  SlogP: 0.66892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00780632  Sterimol/B1: 2.36498  Sterimol/B2: 2.37673  Sterimol/B3: 2.51212
  Sterimol/B4: 6.08774  Sterimol/L: 17.3492 
 
 Surface and Volume Properties
  Accessible surface: 481.452  Positive charged surface: 298.549  Negative charged surface: 182.903  Volume: 223.75
  Hydrophobic surface: 329.595  Hydrophilic surface: 151.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.