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IBS-ZINC01956085

 MMsINC code: MMs01780700
Type: Neutral
Formula: C17H19N3O7S2
SMILES:   S(=O)(=O)(NCCO)c1cc2c(-c3c(cc(S(=O)(=O)NCCO)cc3)C2=NO)cc1
InChI:   InChI=1/C17H19N3O7S2/c21-7-5-18-28(24,25)11-1-3-13-14-4-2-12(29(26,27)19-6-8-22)10-16(14)17(20-23)15(13)9-11/h1-4,9-10,18-19,21-23H,5-8H2

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Potential Energy
Epot(MMFF94)=58.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.485 g/mol  logS: -3.32467  SlogP: -0.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759664  Sterimol/B1: 2.74853  Sterimol/B2: 3.43428  Sterimol/B3: 5.60295
  Sterimol/B4: 7.32448  Sterimol/L: 18.6336 
 
 Surface and Volume Properties
  Accessible surface: 668.927  Positive charged surface: 391.937  Negative charged surface: 265.342  Volume: 359.5
  Hydrophobic surface: 329.723  Hydrophilic surface: 339.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.