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MMsINC code: MMs01182994

Type: Ionized
Formula: C₁₇H₂₆N₃O₂S+

SMILES:

S1C(C)C(=O)N(CCN2CC[NH2+]CC2)C1c1ccccc1OC

InChI:

InChI=1/C17H25N3O2S/c1-13-16(21)20(12-11-19-9-7-18-8-10-19)17(23-13)14-5-3-4-6-15(14)22-2/h3-6,13,17-18H,7-12H2,1-2H3/p+1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1357 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -2.61334	SlogP: 0.6322	Reactive groups: 0

Topological Properties
Globularity: 0.154704	Sterimol/B1: 2.43236	Sterimol/B2: 4.60685	Sterimol/B3: 4.61853
Sterimol/B4: 9.36098	Sterimol/L: 13.5801

Surface and Volume Properties
Accessible surface: 603.016	Positive charged surface: 463.267	Negative charged surface: 139.749	Volume: 333.75
Hydrophobic surface: 455.773	Hydrophilic surface: 147.243

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

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:

MMs01182993
COMGENEX-ZINC06688162