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MMsINC code: MMs03815271

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₅S₂

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)N)cc1)CCCOCC

InChI:

InChI=1/C18H23ClN2O5S2/c1-2-26-13-3-12-21(14-15-4-6-16(19)7-5-15)28(24,25)18-10-8-17(9-11-18)27(20,22)23/h4-11H,2-3,12-14H2,1H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5412 kcal/mol

Physical Properties
Molecular Weight: 446.976 g/mol	logS: -4.69886	SlogP: 2.8713	Reactive groups: 0

Topological Properties
Globularity: 0.0744737	Sterimol/B1: 2.53631	Sterimol/B2: 3.25627	Sterimol/B3: 5.05252
Sterimol/B4: 11.2308	Sterimol/L: 18.1469

Surface and Volume Properties
Accessible surface: 689.237	Positive charged surface: 365.818	Negative charged surface: 323.419	Volume: 383.875
Hydrophobic surface: 477.73	Hydrophilic surface: 211.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03815272
PUBCHEM-ZINC06600021