MMsINC Database Search


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MMsINC code: MMs02768370

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-15(16-5-3-2-4-6-16)22-20(24)17-11-13-23(14-12-17)27(25,26)19-9-7-18(21)8-10-19/h2-10,15,17H,11-14H2,1H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7649 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.60927	SlogP: 3.7136	Reactive groups: 0

Topological Properties
Globularity: 0.145573	Sterimol/B1: 2.36604	Sterimol/B2: 3.30127	Sterimol/B3: 6.26791
Sterimol/B4: 8.05975	Sterimol/L: 15.236

Surface and Volume Properties
Accessible surface: 655.162	Positive charged surface: 346.532	Negative charged surface: 308.63	Volume: 373.125
Hydrophobic surface: 550.707	Hydrophilic surface: 104.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.