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IBS-ZINC04906410

 MMsINC code: MMs01907257
Type: Tautomer
Formula: C20H18N2O6S
SMILES:   s1cccc1C(=O)C=1C(N(CC2OCCC2)C(=O)C=1O)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/h1-2,4,6-8,10,12,17,24H,3,5,9,11H2/t12-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=137.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.15452  SlogP: 3.5091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199513  Sterimol/B1: 2.23463  Sterimol/B2: 4.11095  Sterimol/B3: 6.88526
  Sterimol/B4: 7.04576  Sterimol/L: 15.0059 
 
 Surface and Volume Properties
  Accessible surface: 588.242  Positive charged surface: 337.131  Negative charged surface: 251.11  Volume: 353.25
  Hydrophobic surface: 439.878  Hydrophilic surface: 148.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01907253
IBS-ZINC04906410