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ASINEX-ZINC06680074

 MMsINC code: MMs00443983
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C(=O)NCC
InChI:   InChI=1/C14H16N2O4S2/c1-3-15-14(18)12-8-13(9(2)21-12)22(19,20)16-10-4-6-11(17)7-5-10/h4-8,16-17H,3H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.27817  SlogP: 2.31262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138674  Sterimol/B1: 3.26526  Sterimol/B2: 5.0178  Sterimol/B3: 5.19814
  Sterimol/B4: 6.16747  Sterimol/L: 13.9389 
 
 Surface and Volume Properties
  Accessible surface: 549.026  Positive charged surface: 300.692  Negative charged surface: 248.334  Volume: 294.25
  Hydrophobic surface: 355.245  Hydrophilic surface: 193.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.