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MMsINC code: MMs02332248

Type: Ionized
Formula: C₁₇H₃₁N₃O₃S+2

SMILES:

S(=O)(=O)(CCC[NH2+]CC[NH+](CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H29N3O3S/c1-4-20(5-2)13-12-18-11-6-14-24(22,23)17-9-7-16(8-10-17)19-15(3)21/h7-10,18H,4-6,11-14H2,1-3H3,(H,19,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.617 kcal/mol

Physical Properties
Molecular Weight: 357.519 g/mol	logS: -2.20726	SlogP: -0.7031	Reactive groups: 0

Topological Properties
Globularity: 0.035083	Sterimol/B1: 2.34501	Sterimol/B2: 3.95265	Sterimol/B3: 5.8
Sterimol/B4: 6.32403	Sterimol/L: 21.5498

Surface and Volume Properties
Accessible surface: 694.074	Positive charged surface: 479.324	Negative charged surface: 214.749	Volume: 363.5
Hydrophobic surface: 488.017	Hydrophilic surface: 206.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02332247
NCID-ZINC01703097