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MMsINC code: MMs03165976

Type: Ionized
Formula: C₁₅H₂₀N₃O₄S₃+

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C15H19N3O4S3/c1-17-8-10-18(11-9-17)25(21,22)14-6-4-13(5-7-14)16-24(19,20)15-3-2-12-23-15/h2-7,12,16H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.869 kcal/mol

Physical Properties
Molecular Weight: 402.54 g/mol	logS: -2.94763	SlogP: 0.0679	Reactive groups: 0

Topological Properties
Globularity: 0.088381	Sterimol/B1: 3.39161	Sterimol/B2: 4.08932	Sterimol/B3: 4.87813
Sterimol/B4: 4.92672	Sterimol/L: 16.7351

Surface and Volume Properties
Accessible surface: 602.428	Positive charged surface: 353.449	Negative charged surface: 248.978	Volume: 342.875
Hydrophobic surface: 408.467	Hydrophilic surface: 193.961

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

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Parent related molecule:

MMs03165975
PUBCHEM-ZINC04750562