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ENAMINE-ZINC02725860

MMsINC code: MMs01286478

Type: Ionized
Formula: C₁₉H₂₉N₄O₆S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(=O)NC(C)(C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H28N4O6S/c1-19(2,3)21-18(25)20-17(24)13-22-6-8-23(9-7-22)30(26,27)14-4-5-15-16(12-14)29-11-10-28-15/h4-5,12H,6-11,13H2,1-3H3,(H2,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.529 g/mol	logS: -2.95311	SlogP: -1.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0689176	Sterimol/B1: 2.80747	Sterimol/B2: 5.6524	Sterimol/B3: 5.66798
Sterimol/B4: 5.92225	Sterimol/L: 18.7029

Surface and Volume Properties
Accessible surface: 705.887	Positive charged surface: 505.816	Negative charged surface: 200.071	Volume: 400.75
Hydrophobic surface: 470.775	Hydrophilic surface: 235.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01286477
ENAMINE-ZINC02725860