MMsINC Database Search


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MMsINC code: MMs02773086

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccc(cc2)C(=O)Nc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C24H19ClN2O3S/c1-27(31(29,30)21-15-11-19(25)12-16-21)20-13-9-18(10-14-20)24(28)26-23-8-4-6-17-5-2-3-7-22(17)23/h2-16H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.146 kcal/mol

Physical Properties
Molecular Weight: 450.946 g/mol	logS: -7.70446	SlogP: 5.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0238049	Sterimol/B1: 2.66549	Sterimol/B2: 2.7747	Sterimol/B3: 4.81593
Sterimol/B4: 9.371	Sterimol/L: 18.0369

Surface and Volume Properties
Accessible surface: 678.01	Positive charged surface: 314.111	Negative charged surface: 353.936	Volume: 401.625
Hydrophobic surface: 593.107	Hydrophilic surface: 84.903

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.