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NCID-ZINC01725168

 MMsINC code: MMs02349040
Type: Neutral
Formula: C8H7NO3S
SMILES:   S1(=O)N(OC)C(=O)c2c1cccc2
InChI:   InChI=1/C8H7NO3S/c1-12-9-8(10)6-4-2-3-5-7(6)13(9)11/h2-5H,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -2.23051  SlogP: 0.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472089  Sterimol/B1: 2.15182  Sterimol/B2: 3.70793  Sterimol/B3: 3.87099
  Sterimol/B4: 3.97842  Sterimol/L: 11.9881 
 
 Surface and Volume Properties
  Accessible surface: 360.177  Positive charged surface: 212.145  Negative charged surface: 148.033  Volume: 162.375
  Hydrophobic surface: 249.799  Hydrophilic surface: 110.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.