MMsINC Database Search


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MMsINC code: MMs02977163

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(cc3C)C)cc2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-15-4-10-21(16(2)12-15)26-31(28,29)20-8-6-19(7-9-20)25-23(27)14-30-22-11-5-18(24)13-17(22)3/h4-13,26H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.822 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.62268	SlogP: 5.08356	Reactive groups: 0

Topological Properties
Globularity: 0.0518548	Sterimol/B1: 2.03667	Sterimol/B2: 4.515	Sterimol/B3: 4.5225
Sterimol/B4: 9.06438	Sterimol/L: 21.1963

Surface and Volume Properties
Accessible surface: 741.24	Positive charged surface: 387.941	Negative charged surface: 353.299	Volume: 414.375
Hydrophobic surface: 618.947	Hydrophilic surface: 122.293

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.