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MMsINC code: MMs00929072

Type: Ionized
Formula: C₂₀H₃₀N₃O₄S+

SMILES:

S1(=O)(=O)c2c(N(CC(=O)N3CC[NH+](CC3)CCC)C(=O)CC1(C)C)cccc2

InChI:

InChI=1/C20H29N3O4S/c1-4-9-21-10-12-22(13-11-21)19(25)15-23-16-7-5-6-8-17(16)28(26,27)20(2,3)14-18(23)24/h5-8H,4,9-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4713 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -2.92475	SlogP: 0.1127	Reactive groups: 0

Topological Properties
Globularity: 0.072031	Sterimol/B1: 3.66147	Sterimol/B2: 3.78589	Sterimol/B3: 3.90007
Sterimol/B4: 7.3888	Sterimol/L: 17.5053

Surface and Volume Properties
Accessible surface: 643.449	Positive charged surface: 451.646	Negative charged surface: 191.803	Volume: 390.75
Hydrophobic surface: 485.254	Hydrophilic surface: 158.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00929071
CHEMDIV-ZINC04142930