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MMsINC code: MMs01354708

Type: Ionized
Formula: C₁₈H₂₂N₃O₅S₃-

SMILES:

s1c(ccc1S(=O)(=O)N1CCCC1)CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C18H23N3O5S3/c19-28(23,24)16-6-3-14(4-7-16)9-10-20-17(22)13-15-5-8-18(27-15)29(25,26)21-11-1-2-12-21/h3-8H,1-2,9-13H2,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3255 kcal/mol

Physical Properties
Molecular Weight: 456.588 g/mol	logS: -4.25672	SlogP: 1.40554	Reactive groups: 0

Topological Properties
Globularity: 0.044892	Sterimol/B1: 3.0484	Sterimol/B2: 3.08645	Sterimol/B3: 5.63556
Sterimol/B4: 6.12267	Sterimol/L: 22.0599

Surface and Volume Properties
Accessible surface: 712.054	Positive charged surface: 387.036	Negative charged surface: 325.018	Volume: 387.625
Hydrophobic surface: 497.49	Hydrophilic surface: 214.564

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

MMs01354707
ENAMINE-ZINC03293653