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PUBCHEM-ZINC02559344

 MMsINC code: MMs02900957
Type: Ionized
Formula: C15H24NO3S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C15H25NO3S/c1-11(2)6-5-7-12(3)8-9-20-10-14(15(18)19)16-13(4)17/h6,8,14H,5,7,9-10H2,1-4H3,(H,16,17)(H,18,19)/p-1/b12-8+/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.427 g/mol  logS: -4.02953  SlogP: 1.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487736  Sterimol/B1: 2.3168  Sterimol/B2: 3.81452  Sterimol/B3: 5.20866
  Sterimol/B4: 6.18812  Sterimol/L: 17.745 
 
 Surface and Volume Properties
  Accessible surface: 609.463  Positive charged surface: 380.106  Negative charged surface: 229.357  Volume: 307
  Hydrophobic surface: 432.302  Hydrophilic surface: 177.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02900956
PUBCHEM-ZINC02559344