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PUBCHEM-ZINC05640993

 MMsINC code: MMs03332350
Type: Ionized
Formula: C8H12NO4S-
SMILES:   S(CCC(NC(OC=C)=O)C(=O)[O-])C
InChI:   InChI=1/C8H13NO4S/c1-3-13-8(12)9-6(7(10)11)4-5-14-2/h3,6H,1,4-5H2,2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -1.46132  SlogP: -0.2723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784874  Sterimol/B1: 2.04829  Sterimol/B2: 2.85786  Sterimol/B3: 3.27535
  Sterimol/B4: 8.40915  Sterimol/L: 12.334 
 
 Surface and Volume Properties
  Accessible surface: 437.536  Positive charged surface: 217.306  Negative charged surface: 220.231  Volume: 196.625
  Hydrophobic surface: 222.313  Hydrophilic surface: 215.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03332349
PUBCHEM-ZINC05640993