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MMsINC code: MMs01674912

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂S₂

SMILES:

Clc1sc(S(=O)(=O)NCC(N2CCCCCCC2)c2ccccc2)cc1

InChI:

InChI=1/C19H25ClN2O2S2/c20-18-11-12-19(25-18)26(23,24)21-15-17(16-9-5-4-6-10-16)22-13-7-2-1-3-8-14-22/h4-6,9-12,17,21H,1-3,7-8,13-15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.171 kcal/mol

Physical Properties
Molecular Weight: 413.006 g/mol	logS: -5.37035	SlogP: 4.7827	Reactive groups: 0

Topological Properties
Globularity: 0.180124	Sterimol/B1: 2.49026	Sterimol/B2: 3.83397	Sterimol/B3: 4.20145
Sterimol/B4: 10.4869	Sterimol/L: 15.2474

Surface and Volume Properties
Accessible surface: 622.534	Positive charged surface: 325.56	Negative charged surface: 296.974	Volume: 369.875
Hydrophobic surface: 560.457	Hydrophilic surface: 62.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01674913
ENAMINE-ZINC06561515