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ASINEX-ZINC04785980

 MMsINC code: MMs00370851
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC(NCC(O)CO)CC1
InChI:   InChI=1/C7H15NO4S/c9-4-7(10)3-8-6-1-2-13(11,12)5-6/h6-10H,1-5H2/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.58582  SlogP: -1.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786192  Sterimol/B1: 2.41432  Sterimol/B2: 2.77736  Sterimol/B3: 3.43703
  Sterimol/B4: 4.7289  Sterimol/L: 13.0813 
 
 Surface and Volume Properties
  Accessible surface: 406.702  Positive charged surface: 266.841  Negative charged surface: 139.861  Volume: 181.5
  Hydrophobic surface: 217.696  Hydrophilic surface: 189.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.