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CHEMSTAR-ZINC00406014

 MMsINC code: MMs01075013
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(=O)(=O)(CCO)c1ccc(N)cc1
InChI:   InChI=1/C8H11NO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.04391  SlogP: 0.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749517  Sterimol/B1: 2.42135  Sterimol/B2: 3.18842  Sterimol/B3: 3.56723
  Sterimol/B4: 4.82604  Sterimol/L: 13.059 
 
 Surface and Volume Properties
  Accessible surface: 387.151  Positive charged surface: 230.653  Negative charged surface: 156.498  Volume: 173.875
  Hydrophobic surface: 213.837  Hydrophilic surface: 173.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.