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NCID-ZINC01602558

 MMsINC code: MMs02255394
Type: Ionized
Formula: C13H23O3S-
SMILES:   S(C(=O)C)CCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C13H24O3S/c1-12(14)17-11-9-7-5-3-2-4-6-8-10-13(15)16/h2-11H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.15118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.39 g/mol  logS: -4.29671  SlogP: 2.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155516  Sterimol/B1: 2.38138  Sterimol/B2: 2.38289  Sterimol/B3: 2.84862
  Sterimol/B4: 3.6141  Sterimol/L: 21.8661 
 
 Surface and Volume Properties
  Accessible surface: 562.855  Positive charged surface: 377.935  Negative charged surface: 184.92  Volume: 267.125
  Hydrophobic surface: 396.805  Hydrophilic surface: 166.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02255393
NCID-ZINC01602558