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ENAMINE-ZINC03241598

 MMsINC code: MMs01325095
Type: Neutral
Formula: C14H16N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C1CCCC1
InChI:   InChI=1/C14H16N2O3S2/c1-21(18,19)10-6-7-11-12(8-10)20-14(15-11)16-13(17)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -4.35381  SlogP: 2.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373991  Sterimol/B1: 2.11586  Sterimol/B2: 3.81281  Sterimol/B3: 4.35413
  Sterimol/B4: 4.38143  Sterimol/L: 17.5264 
 
 Surface and Volume Properties
  Accessible surface: 542.609  Positive charged surface: 311.204  Negative charged surface: 231.406  Volume: 279
  Hydrophobic surface: 409.506  Hydrophilic surface: 133.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.