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ASINEX-ZINC02271121

 MMsINC code: MMs00266966
Type: Neutral
Formula: C9H17NO4S
SMILES:   S1(=O)(=O)CC(NC(C(C)C)C(O)=O)CC1
InChI:   InChI=1/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.304 g/mol  logS: -0.54585  SlogP: -0.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138367  Sterimol/B1: 2.08538  Sterimol/B2: 2.97963  Sterimol/B3: 4.8667
  Sterimol/B4: 5.11213  Sterimol/L: 11.9264 
 
 Surface and Volume Properties
  Accessible surface: 417.853  Positive charged surface: 260.485  Negative charged surface: 157.368  Volume: 207.625
  Hydrophobic surface: 236.405  Hydrophilic surface: 181.448
 
 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.