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ENAMINE-ZINC03440842

 MMsINC code: MMs01443996
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(=O)(=O)(N(CCC#N)C)c1ccc(OCC)cc1
InChI:   InChI=1/C12H16N2O3S/c1-3-17-11-5-7-12(8-6-11)18(15,16)14(2)10-4-9-13/h5-8H,3-4,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -1.93532  SlogP: 1.61948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102479  Sterimol/B1: 2.90292  Sterimol/B2: 4.82451  Sterimol/B3: 4.9126
  Sterimol/B4: 5.21596  Sterimol/L: 13.9393 
 
 Surface and Volume Properties
  Accessible surface: 488.324  Positive charged surface: 305.532  Negative charged surface: 182.792  Volume: 250.875
  Hydrophobic surface: 322.449  Hydrophilic surface: 165.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.