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ENAMINE-ZINC03342221

MMsINC code: MMs01383795

Type: Ionized
Formula: C₁₉H₂₄N₃O₄S+

SMILES:

S(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC([NH+]1CCCCC1)c1occc1

InChI:

InChI=1/C19H23N3O4S/c1-27-18-8-7-14(12-15(18)22(24)25)19(23)20-13-16(17-6-5-11-26-17)21-9-3-2-4-10-21/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,20,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6702 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -5.48976	SlogP: 2.5451	Reactive groups: 0

Topological Properties
Globularity: 0.093858	Sterimol/B1: 2.83826	Sterimol/B2: 5.20025	Sterimol/B3: 5.35468
Sterimol/B4: 5.75481	Sterimol/L: 17.3014

Surface and Volume Properties
Accessible surface: 645.226	Positive charged surface: 376.72	Negative charged surface: 268.505	Volume: 363.375
Hydrophobic surface: 497.332	Hydrophilic surface: 147.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01383794
ENAMINE-ZINC03342221