MMsINC Database Search


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MMsINC code: MMs02725075

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(cc(cc3C)C)C)cc2)cc1

InChI:

InChI=1/C24H25ClN2O4S/c1-15-11-17(3)24(18(4)12-15)27-32(29,30)21-8-6-20(7-9-21)26-23(28)14-31-22-10-5-19(25)13-16(22)2/h5-13,27H,14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.505 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -6.78315	SlogP: 5.39198	Reactive groups: 0

Topological Properties
Globularity: 0.0443739	Sterimol/B1: 2.17355	Sterimol/B2: 3.58452	Sterimol/B3: 4.94812
Sterimol/B4: 9.16492	Sterimol/L: 21.3384

Surface and Volume Properties
Accessible surface: 739.329	Positive charged surface: 404.396	Negative charged surface: 334.932	Volume: 430.625
Hydrophobic surface: 626.009	Hydrophilic surface: 113.32

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.