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ENAMINE-ZINC03252602

 MMsINC code: MMs01331578
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(NCC(C)=C)cc1
InChI:   InChI=1/C10H14N2O2S/c1-8(2)7-12-9-3-5-10(6-4-9)15(11,13)14/h3-6,12H,1,7H2,2H3,(H2,11,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -1.92113  SlogP: 1.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777404  Sterimol/B1: 2.13898  Sterimol/B2: 3.74152  Sterimol/B3: 3.75294
  Sterimol/B4: 4.83617  Sterimol/L: 14.2302 
 
 Surface and Volume Properties
  Accessible surface: 447.628  Positive charged surface: 253.061  Negative charged surface: 194.567  Volume: 210.5
  Hydrophobic surface: 260.478  Hydrophilic surface: 187.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01331579
ENAMINE-ZINC03252602