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CHEMBLOCK-ZINC02464583

 MMsINC code: MMs00531812
Type: Neutral
Formula: C17H18N2O6S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18N2O6S2/c1-2-25-17(20)15-13-5-3-4-6-14(13)26-16(15)18-27(23,24)12-9-7-11(8-10-12)19(21)22/h7-10,18H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.471 g/mol  logS: -5.59971  SlogP: 3.51254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197569  Sterimol/B1: 2.40442  Sterimol/B2: 3.05311  Sterimol/B3: 6.70312
  Sterimol/B4: 10.3739  Sterimol/L: 13.7885 
 
 Surface and Volume Properties
  Accessible surface: 628.202  Positive charged surface: 337.604  Negative charged surface: 290.599  Volume: 340.125
  Hydrophobic surface: 416.111  Hydrophilic surface: 212.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.