MMsINC Database Search


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MMsINC code: MMs01370831

Type: Neutral
Formula: C₂₂H₂₀ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)NC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C22H20ClNO3S/c23-19-11-13-20(14-12-19)28(26,27)16-15-21(25)24-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22H,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0524 kcal/mol

Physical Properties
Molecular Weight: 413.925 g/mol	logS: -5.85015	SlogP: 4.5051	Reactive groups: 0

Topological Properties
Globularity: 0.082335	Sterimol/B1: 2.51402	Sterimol/B2: 4.02838	Sterimol/B3: 4.19031
Sterimol/B4: 8.60186	Sterimol/L: 19.2501

Surface and Volume Properties
Accessible surface: 687.016	Positive charged surface: 321.032	Negative charged surface: 365.983	Volume: 377.5
Hydrophobic surface: 598.347	Hydrophilic surface: 88.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.