MMsINC Database Search


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MMsINC code: MMs00421751

Type: Ionized
Formula: C₂₀H₃₄N₃O₄S+

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC(C[NH+](C)C)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H33N3O4S/c1-20(2,15-22(3)4)14-21-19(24)16-10-12-23(13-11-16)28(25,26)18-8-6-17(27-5)7-9-18/h6-9,16H,10-15H2,1-5H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8498 kcal/mol

Physical Properties
Molecular Weight: 412.575 g/mol	logS: -2.30906	SlogP: 0.3828	Reactive groups: 0

Topological Properties
Globularity: 0.0761153	Sterimol/B1: 3.76618	Sterimol/B2: 4.07559	Sterimol/B3: 4.95193
Sterimol/B4: 6.10878	Sterimol/L: 20.1534

Surface and Volume Properties
Accessible surface: 688.011	Positive charged surface: 517.627	Negative charged surface: 170.383	Volume: 410.5
Hydrophobic surface: 507.299	Hydrophilic surface: 180.712

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

search links for this molecule:

Parent related molecule:

MMs00421750
ASINEX-ZINC04982708