MMsINC Database Search


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MMsINC code: MMs01334621

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c18-15-10-11-16(24-15)25(22,23)20-14-9-5-4-8-13(14)17(21)19-12-6-2-1-3-7-12/h4-5,8-12,20H,1-3,6-7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7065 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.67455	SlogP: 4.2648	Reactive groups: 0

Topological Properties
Globularity: 0.130147	Sterimol/B1: 2.22783	Sterimol/B2: 4.2771	Sterimol/B3: 5.97976
Sterimol/B4: 8.85666	Sterimol/L: 14.4504

Surface and Volume Properties
Accessible surface: 610.791	Positive charged surface: 318.338	Negative charged surface: 292.453	Volume: 340.875
Hydrophobic surface: 515.179	Hydrophilic surface: 95.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.