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ENAMINE-ZINC03190990

 MMsINC code: MMs01301169
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CN
InChI:   InChI=1/C7H9NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -1.09987  SlogP: 0.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632849  Sterimol/B1: 2.43355  Sterimol/B2: 2.63002  Sterimol/B3: 2.99241
  Sterimol/B4: 4.86363  Sterimol/L: 11.9056 
 
 Surface and Volume Properties
  Accessible surface: 358.994  Positive charged surface: 193.661  Negative charged surface: 165.333  Volume: 156.375
  Hydrophobic surface: 165.253  Hydrophilic surface: 193.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.