MMsINC Database Search


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MMsINC code: MMs03264991

Type: Neutral
Formula: C₂₀H₃₂N₃O₂S+

SMILES:

S(=O)(=O)(NCCCCC[N+](C)(C)C)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C20H32N3O2S/c1-22(2)19-13-9-12-18-17(19)11-10-14-20(18)26(24,25)21-15-7-6-8-16-23(3,4)5/h9-14,21H,6-8,15-16H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.775 kcal/mol

Physical Properties
Molecular Weight: 378.561 g/mol	logS: -3.40097	SlogP: 3.0606	Reactive groups: 0

Topological Properties
Globularity: 0.0784278	Sterimol/B1: 2.08576	Sterimol/B2: 4.2182	Sterimol/B3: 5.37513
Sterimol/B4: 9.00463	Sterimol/L: 18.7605

Surface and Volume Properties
Accessible surface: 679.77	Positive charged surface: 529.602	Negative charged surface: 143.466	Volume: 382
Hydrophobic surface: 551.073	Hydrophilic surface: 128.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.