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MMsINC code: MMs01238724

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H17ClN2O3S/c22-18-11-10-16(21(25)23-17-7-2-1-3-8-17)14-20(18)28(26,27)24-13-12-15-6-4-5-9-19(15)24/h1-11,14H,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.814 kcal/mol

Physical Properties
Molecular Weight: 412.897 g/mol	logS: -6.01045	SlogP: 4.34367	Reactive groups: 0

Topological Properties
Globularity: 0.0774456	Sterimol/B1: 3.99411	Sterimol/B2: 4.29498	Sterimol/B3: 4.59366
Sterimol/B4: 6.71715	Sterimol/L: 17.6337

Surface and Volume Properties
Accessible surface: 628.797	Positive charged surface: 312.245	Negative charged surface: 316.552	Volume: 358.25
Hydrophobic surface: 538.43	Hydrophilic surface: 90.367

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.