MMsINC Database Search


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MMsINC code: MMs01479709

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NCCC(C)C

InChI:

InChI=1/C20H23ClN2O3S/c1-14(2)9-11-22-20(24)16-7-8-17(21)19(13-16)27(25,26)23-12-10-15-5-3-4-6-18(15)23/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1864 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.74601	SlogP: 3.86727	Reactive groups: 0

Topological Properties
Globularity: 0.0569001	Sterimol/B1: 3.33713	Sterimol/B2: 4.91465	Sterimol/B3: 5.28938
Sterimol/B4: 5.98602	Sterimol/L: 18.618

Surface and Volume Properties
Accessible surface: 651.54	Positive charged surface: 371.449	Negative charged surface: 280.091	Volume: 369.25
Hydrophobic surface: 516.111	Hydrophilic surface: 135.429

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.