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PUBCHEM-ZINC05134380

MMsINC code: MMs03209332

Type: Neutral
Formula: C7H11NO4S
SMILES:   S1CC(NC(CC1)C(O)=O)C(O)=O
InChI:   InChI=1/C7H11NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.234 g/mol  logS: -0.69165  SlogP: -0.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140712  Sterimol/B1: 2.99206  Sterimol/B2: 3.2789  Sterimol/B3: 3.61536
  Sterimol/B4: 4.91724  Sterimol/L: 10.3741 
 
 Surface and Volume Properties
  Accessible surface: 365.217  Positive charged surface: 224.312  Negative charged surface: 140.906  Volume: 170.375
  Hydrophobic surface: 130.736  Hydrophilic surface: 234.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03209333
PUBCHEM-ZINC05134380