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IBS-ZINC02262056

 MMsINC code: MMs01817862
Type: Neutral
Formula: C7H13NO5S
SMILES:   S1(=O)(=O)CC(NC(C(O)=O)CO)CC1
InChI:   InChI=1/C7H13NO5S/c9-3-6(7(10)11)8-5-1-2-14(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: 0.38744  SlogP: -1.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138823  Sterimol/B1: 2.51154  Sterimol/B2: 3.0694  Sterimol/B3: 4.45312
  Sterimol/B4: 4.68326  Sterimol/L: 11.6736 
 
 Surface and Volume Properties
  Accessible surface: 400.714  Positive charged surface: 239.422  Negative charged surface: 161.292  Volume: 181
  Hydrophobic surface: 176.514  Hydrophilic surface: 224.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01817863
IBS-ZINC02262056