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PUBCHEM-ZINC02798299

 MMsINC code: MMs02929629
Type: Ionized
Formula: C10H10NO5S-
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C(=O)[O-]
InChI:   InChI=1/C10H11NO5S/c1-4-5(2)17-8(6(4)10(15)16-3)11-7(12)9(13)14/h1-3H3,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -2.66386  SlogP: -0.16006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025768  Sterimol/B1: 2.38507  Sterimol/B2: 2.38678  Sterimol/B3: 5.54798
  Sterimol/B4: 5.71416  Sterimol/L: 12.6826 
 
 Surface and Volume Properties
  Accessible surface: 445.245  Positive charged surface: 250.098  Negative charged surface: 195.147  Volume: 215
  Hydrophobic surface: 280.493  Hydrophilic surface: 164.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02929628
PUBCHEM-ZINC02798299