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CHEMDIV-ZINC06919195

MMsINC code: MMs01062759

Type: Neutral
Formula: C10H9NO3S
SMILES:   S1N(C(C(O)=O)C)C(=O)c2c1cccc2
InChI:   InChI=1/C10H9NO3S/c1-6(10(13)14)11-9(12)7-4-2-3-5-8(7)15-11/h2-6H,1H3,(H,13,14)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -3.03023  SlogP: 1.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102073  Sterimol/B1: 2.26109  Sterimol/B2: 3.88193  Sterimol/B3: 4.03361
  Sterimol/B4: 4.91258  Sterimol/L: 12.5385 
 
 Surface and Volume Properties
  Accessible surface: 398.323  Positive charged surface: 207.247  Negative charged surface: 191.077  Volume: 191.375
  Hydrophobic surface: 270.9  Hydrophilic surface: 127.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01062760
CHEMDIV-ZINC06919195