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NCID-ZINC01758407

 MMsINC code: MMs02365935
Type: Ionized
Formula: C11H12NO3S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -2.8425  SlogP: 0.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688553  Sterimol/B1: 2.41263  Sterimol/B2: 3.65428  Sterimol/B3: 3.66589
  Sterimol/B4: 7.27431  Sterimol/L: 13.6179 
 
 Surface and Volume Properties
  Accessible surface: 458.267  Positive charged surface: 234.378  Negative charged surface: 223.889  Volume: 220.5
  Hydrophobic surface: 308.199  Hydrophilic surface: 150.068
 
 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:


MMs02365934
NCID-ZINC01758407