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MMsINC code: MMs00208176

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C21H21ClN2O4S/c1-15-5-9-19(10-6-15)29(26,27)24(20-12-17(22)8-7-16(20)2)14-21(25)23-13-18-4-3-11-28-18/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1155 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -6.18302	SlogP: 4.32794	Reactive groups: 0

Topological Properties
Globularity: 0.0796707	Sterimol/B1: 2.48508	Sterimol/B2: 3.27775	Sterimol/B3: 5.0465
Sterimol/B4: 10.334	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 675.461	Positive charged surface: 341.039	Negative charged surface: 334.421	Volume: 386.125
Hydrophobic surface: 571.585	Hydrophilic surface: 103.876

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.