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AURORAFEINCHEMIE-ZINC06744811

 MMsINC code: MMs00480916
Type: Neutral
Formula: C9H17NO5S
SMILES:   S1(=O)(=O)CC(NC(CCC)C(O)=O)C(O)C1
InChI:   InChI=1/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.303 g/mol  logS: -0.45499  SlogP: -1.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114546  Sterimol/B1: 2.65  Sterimol/B2: 3.08337  Sterimol/B3: 3.40133
  Sterimol/B4: 7.5029  Sterimol/L: 12.2431 
 
 Surface and Volume Properties
  Accessible surface: 443.562  Positive charged surface: 271.02  Negative charged surface: 172.542  Volume: 218.125
  Hydrophobic surface: 210.565  Hydrophilic surface: 232.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00480917
AURORAFEINCHEMIE-ZINC06744811