MMsINC Database Search


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MMsINC code: MMs01503923

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NC(CC)(C)C

InChI:

InChI=1/C20H23ClN2O3S/c1-4-20(2,3)22-19(24)15-9-10-16(21)18(13-15)27(25,26)23-12-11-14-7-5-6-8-17(14)23/h5-10,13H,4,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3082 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.36999	SlogP: 4.00977	Reactive groups: 0

Topological Properties
Globularity: 0.0688817	Sterimol/B1: 2.77449	Sterimol/B2: 5.14526	Sterimol/B3: 5.17924
Sterimol/B4: 6.12959	Sterimol/L: 17.4252

Surface and Volume Properties
Accessible surface: 633.038	Positive charged surface: 351.901	Negative charged surface: 281.136	Volume: 367.5
Hydrophobic surface: 503.68	Hydrophilic surface: 129.358

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.