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MMsINC code: MMs01720705

Type: Ionized
Formula: C₁₇H₂₂ClN₂O₄S₂+

SMILES:

Clc1sc(S(=O)(=O)N2CC[NH+](CC2)Cc2cc(OC)ccc2OC)cc1

InChI:

InChI=1/C17H21ClN2O4S2/c1-23-14-3-4-15(24-2)13(11-14)12-19-7-9-20(10-8-19)26(21,22)17-6-5-16(18)25-17/h3-6,11H,7-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4659 kcal/mol

Physical Properties
Molecular Weight: 417.958 g/mol	logS: -4.2	SlogP: 1.7745	Reactive groups: 0

Topological Properties
Globularity: 0.119994	Sterimol/B1: 3.81677	Sterimol/B2: 3.90926	Sterimol/B3: 5.00615
Sterimol/B4: 6.94674	Sterimol/L: 15.5898

Surface and Volume Properties
Accessible surface: 631.325	Positive charged surface: 399.662	Negative charged surface: 231.663	Volume: 366.25
Hydrophobic surface: 539.909	Hydrophilic surface: 91.416

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

search links for this molecule:

Parent related molecule:

MMs01720704
ENAMINE-ZINC07015609