MMsINC Database Search


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MMsINC code: MMs00931324

Type: Neutral
Formula: C₂₀H₂₂ClNO₄S

SMILES:

Clc1ccccc1CN(C(=O)c1ccc(OCC)cc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C20H22ClNO4S/c1-2-26-18-9-7-15(8-10-18)20(23)22(17-11-12-27(24,25)14-17)13-16-5-3-4-6-19(16)21/h3-10,17H,2,11-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=264.951 kcal/mol

Physical Properties
Molecular Weight: 407.918 g/mol	logS: -4.76658	SlogP: 3.8346	Reactive groups: 0

Topological Properties
Globularity: 0.209694	Sterimol/B1: 3.61855	Sterimol/B2: 5.10704	Sterimol/B3: 5.47602
Sterimol/B4: 6.11944	Sterimol/L: 15.576

Surface and Volume Properties
Accessible surface: 598.314	Positive charged surface: 320.264	Negative charged surface: 278.05	Volume: 356.375
Hydrophobic surface: 463.497	Hydrophilic surface: 134.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.