MMsINC Database Search


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MMsINC code: MMs01836449

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C23H21ClN2O3S/c24-20-10-12-21(13-11-20)26(30(28,29)22-8-2-1-3-9-22)17-23(27)25-15-14-18-6-4-5-7-19(18)16-25/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1661 kcal/mol

Physical Properties
Molecular Weight: 440.951 g/mol	logS: -5.87494	SlogP: 4.38657	Reactive groups: 0

Topological Properties
Globularity: 0.156386	Sterimol/B1: 2.94935	Sterimol/B2: 4.00198	Sterimol/B3: 5.1166
Sterimol/B4: 10.699	Sterimol/L: 16.5009

Surface and Volume Properties
Accessible surface: 686.193	Positive charged surface: 353.968	Negative charged surface: 332.225	Volume: 398.625
Hydrophobic surface: 620.273	Hydrophilic surface: 65.92

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

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Ions/Tautomers related molecules: no related molecules available.