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ENAMINE-ZINC04517988

 MMsINC code: MMs01545495
Type: Neutral
Formula: C16H14N2O3S2
SMILES:   s1c2cc(NC(=O)c3ccc(S(=O)(=O)C)cc3)ccc2nc1C
InChI:   InChI=1/C16H14N2O3S2/c1-10-17-14-8-5-12(9-15(14)22-10)18-16(19)11-3-6-13(7-4-11)23(2,20)21/h3-9H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -4.17296  SlogP: 3.26052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217137  Sterimol/B1: 2.83491  Sterimol/B2: 3.17005  Sterimol/B3: 3.51825
  Sterimol/B4: 5.42901  Sterimol/L: 19.2411 
 
 Surface and Volume Properties
  Accessible surface: 572.393  Positive charged surface: 282.521  Negative charged surface: 289.872  Volume: 297
  Hydrophobic surface: 446.78  Hydrophilic surface: 125.613
 
 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.