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ASINEX-ZINC04998630

 MMsINC code: MMs00427788
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCC
InChI:   InChI=1/C13H14N2O3S2/c1-2-14-13(16)10-5-7-11(8-6-10)15-20(17,18)12-4-3-9-19-12/h3-9,15H,2H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.48507  SlogP: 2.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125869  Sterimol/B1: 3.44978  Sterimol/B2: 4.08536  Sterimol/B3: 4.91556
  Sterimol/B4: 5.15419  Sterimol/L: 15.2136 
 
 Surface and Volume Properties
  Accessible surface: 522.688  Positive charged surface: 268.297  Negative charged surface: 254.391  Volume: 266.25
  Hydrophobic surface: 372.045  Hydrophilic surface: 150.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.