MMsINC Database Search


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MMsINC code: MMs03502908

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)N1CCOCC1

InChI:

InChI=1/C20H23ClN2O4S/c1-16-5-7-19(8-6-16)28(25,26)23(14-17-3-2-4-18(21)13-17)15-20(24)22-9-11-27-12-10-22/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4283 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.63261	SlogP: 2.96452	Reactive groups: 0

Topological Properties
Globularity: 0.10645	Sterimol/B1: 2.9025	Sterimol/B2: 4.64053	Sterimol/B3: 4.97047
Sterimol/B4: 9.22774	Sterimol/L: 15.8779

Surface and Volume Properties
Accessible surface: 651.816	Positive charged surface: 384.01	Negative charged surface: 267.806	Volume: 379.5
Hydrophobic surface: 577.08	Hydrophilic surface: 74.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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.