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NIH-ZINC00474413

 MMsINC code: MMs02521824
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)CC
InChI:   InChI=1/C10H13NO4S/c1-3-16(13,14)11-9-6-4-8(5-7-9)10(12)15-2/h4-7,11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.9318  SlogP: 1.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102575  Sterimol/B1: 2.51791  Sterimol/B2: 2.56882  Sterimol/B3: 4.76376
  Sterimol/B4: 5.14471  Sterimol/L: 14.2926 
 
 Surface and Volume Properties
  Accessible surface: 446.267  Positive charged surface: 281.31  Negative charged surface: 164.957  Volume: 214.125
  Hydrophobic surface: 299.858  Hydrophilic surface: 146.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.