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NCID-ZINC01751552

 MMsINC code: MMs02362305
Type: Ionized
Formula: C9H16NO3S-
SMILES:   S(C(CCCC)C(=O)[O-])C(C(=O)N)C
InChI:   InChI=1/C9H17NO3S/c1-3-4-5-7(9(12)13)14-6(2)8(10)11/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/p-1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.297 g/mol  logS: -3.0039  SlogP: -0.0979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076179  Sterimol/B1: 2.95557  Sterimol/B2: 3.35783  Sterimol/B3: 3.44987
  Sterimol/B4: 6.1927  Sterimol/L: 13.0903 
 
 Surface and Volume Properties
  Accessible surface: 444.327  Positive charged surface: 275.016  Negative charged surface: 169.311  Volume: 209.5
  Hydrophobic surface: 217.683  Hydrophilic surface: 226.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02362304
NCID-ZINC01751552