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ENAMINE-ZINC06881387

 MMsINC code: MMs01709658
Type: Neutral
Formula: C14H16N2O3S2
SMILES:   s1cccc1C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C14H16N2O3S2/c1-10(14-4-3-9-20-14)16-21(18,19)13-7-5-12(6-8-13)15-11(2)17/h3-10,16H,1-2H3,(H,15,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -3.33409  SlogP: 2.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115022  Sterimol/B1: 2.82235  Sterimol/B2: 3.83031  Sterimol/B3: 4.86732
  Sterimol/B4: 6.81876  Sterimol/L: 14.7759 
 
 Surface and Volume Properties
  Accessible surface: 543.157  Positive charged surface: 271.953  Negative charged surface: 271.204  Volume: 284.25
  Hydrophobic surface: 402.733  Hydrophilic surface: 140.424
 
 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: no related molecules available.