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CHEMDIV-ZINC06901404

MMsINC code: MMs01059273

Type: Ionized
Formula: C₂₀H₂₉N₄O₄S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C20H28N4O4S/c25-20(21-6-10-22-11-13-28-14-12-22)16-23-9-5-17-15-18(3-4-19(17)23)29(26,27)24-7-1-2-8-24/h3-5,9,15H,1-2,6-8,10-14,16H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -2.37228	SlogP: -0.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0910341	Sterimol/B1: 3.98717	Sterimol/B2: 4.59518	Sterimol/B3: 4.75039
Sterimol/B4: 6.61796	Sterimol/L: 17.1431

Surface and Volume Properties
Accessible surface: 672.911	Positive charged surface: 503.091	Negative charged surface: 163.95	Volume: 393.375
Hydrophobic surface: 529.707	Hydrophilic surface: 143.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01059272
CHEMDIV-ZINC06901404