MMsINC Database Search


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MMsINC code: MMs02782330

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccc(OCC)cc2)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.731 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -6.865	SlogP: 5.18954	Reactive groups: 0

Topological Properties
Globularity: 0.099475	Sterimol/B1: 2.89513	Sterimol/B2: 3.58679	Sterimol/B3: 5.2709
Sterimol/B4: 10.3482	Sterimol/L: 20.8143

Surface and Volume Properties
Accessible surface: 766.108	Positive charged surface: 422.849	Negative charged surface: 343.259	Volume: 434.75
Hydrophobic surface: 667.957	Hydrophilic surface: 98.151

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.