MMsINC Database Search


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MMsINC code: MMs02775873

Type: Neutral
Formula: C₂₁H₂₄Cl₂N₂O₄S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C21H24Cl2N2O4S/c1-29-18-5-2-15(3-6-18)8-11-24-21(26)16-9-12-25(13-10-16)30(27,28)20-14-17(22)4-7-19(20)23/h2-7,14,16H,8-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8849 kcal/mol

Physical Properties
Molecular Weight: 471.405 g/mol	logS: -5.1282	SlogP: 3.76157	Reactive groups: 0

Topological Properties
Globularity: 0.0307921	Sterimol/B1: 3.2798	Sterimol/B2: 3.82404	Sterimol/B3: 4.4
Sterimol/B4: 5.43155	Sterimol/L: 23.4939

Surface and Volume Properties
Accessible surface: 728.327	Positive charged surface: 414.03	Negative charged surface: 314.298	Volume: 408.5
Hydrophobic surface: 626.564	Hydrophilic surface: 101.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.