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IBS-ZINC04906400

MMsINC code: MMs01907249

Type: Neutral
Formula: C20H18N2O6S
SMILES:   s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H18N2O6S/c23-18(15-8-4-10-29-15)16-17(13-6-1-2-7-14(13)22(26)27)21(20(25)19(16)24)11-12-5-3-9-28-12/h1-2,4,6-8,10,12,16-17H,3,5,9,11H2/t12-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=117.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.05286  SlogP: 2.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217588  Sterimol/B1: 2.78604  Sterimol/B2: 3.94325  Sterimol/B3: 5.89326
  Sterimol/B4: 7.53153  Sterimol/L: 15.6992 
 
 Surface and Volume Properties
  Accessible surface: 590.36  Positive charged surface: 325.732  Negative charged surface: 264.628  Volume: 354.75
  Hydrophobic surface: 443.476  Hydrophilic surface: 146.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01907250
IBS-ZINC04906400


MMs01907251
IBS-ZINC04906400


MMs01907252
IBS-ZINC04906400