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IBS-ZINC04870971

MMsINC code: MMs01903929

Type: Tautomer
Formula: C₂₀H₁₈N₂O₆S

SMILES:

s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H18N2O6S/c23-18(15-7-3-9-29-15)16-17(12-4-1-5-13(10-12)22(26)27)21(20(25)19(16)24)11-14-6-2-8-28-14/h1,3-5,7,9-10,14,16-17H,2,6,8,11H2/t14-,16-,17-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5429 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: 0.14926	Sterimol/B1: 2.55059	Sterimol/B2: 4.1424	Sterimol/B3: 6.62043
Sterimol/B4: 7.40645	Sterimol/L: 15.7351

Surface and Volume Properties
Accessible surface: 601.925	Positive charged surface: 320.617	Negative charged surface: 281.308	Volume: 355.5
Hydrophobic surface: 427.219	Hydrophilic surface: 174.706

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

search links for this molecule:

Parent related molecule:

MMs01903927
IBS-ZINC04870971