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ASINEX-ZINC00895356

 MMsINC code: MMs00211110
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NNC(=O)COc1cc(ccc1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H20N2O6S/c1-3-25-18(22)14-7-9-16(10-8-14)27(23,24)20-19-17(21)12-26-15-6-4-5-13(2)11-15/h4-11,20H,3,12H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -4.81757  SlogP: 1.56022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223808  Sterimol/B1: 2.17269  Sterimol/B2: 3.45172  Sterimol/B3: 3.49076
  Sterimol/B4: 10.5513  Sterimol/L: 19.5473 
 
 Surface and Volume Properties
  Accessible surface: 680.192  Positive charged surface: 389.09  Negative charged surface: 291.101  Volume: 348
  Hydrophobic surface: 475.614  Hydrophilic surface: 204.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.