MMsINC Database Search


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MMsINC code: MMs00206606

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-17-14-19(24)10-13-22(17)26(31(28,29)21-6-4-3-5-7-21)16-23(27)25-15-18-8-11-20(30-2)12-9-18/h3-14H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.425 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.00791	SlogP: 4.43512	Reactive groups: 0

Topological Properties
Globularity: 0.0640689	Sterimol/B1: 2.37374	Sterimol/B2: 5.89762	Sterimol/B3: 6.45654
Sterimol/B4: 7.1859	Sterimol/L: 19.325

Surface and Volume Properties
Accessible surface: 710.756	Positive charged surface: 399.737	Negative charged surface: 311.019	Volume: 415.25
Hydrophobic surface: 613.097	Hydrophilic surface: 97.659

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.