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IBS-ZINC04906410

 MMsINC code: MMs01907253
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)=111.293 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: 0.161942  Sterimol/B1: 3.16455  Sterimol/B2: 3.48216  Sterimol/B3: 6.02121
  Sterimol/B4: 8.83304  Sterimol/L: 15.8777 
 
 Surface and Volume Properties
  Accessible surface: 621.658  Positive charged surface: 319.599  Negative charged surface: 302.059  Volume: 352.75
  Hydrophobic surface: 479.286  Hydrophilic surface: 142.372
 
 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


MMs01907255
IBS-ZINC04906410


MMs01907257
IBS-ZINC04906410


MMs01907254
IBS-ZINC04906410


MMs01907256
IBS-ZINC04906410