MMsINC Database Search


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MMsINC code: MMs02948366

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)CC)cc1

InChI:

InChI=1/C19H23ClN2O4S/c1-3-22(27(24,25)18-10-6-16(20)7-11-18)14-19(23)21-13-12-15-4-8-17(26-2)9-5-15/h4-11H,3,12-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5911 kcal/mol

Physical Properties
Molecular Weight: 410.922 g/mol	logS: -4.41226	SlogP: 2.71807	Reactive groups: 0

Topological Properties
Globularity: 0.0354812	Sterimol/B1: 2.56017	Sterimol/B2: 2.82991	Sterimol/B3: 5.12234
Sterimol/B4: 7.22669	Sterimol/L: 22.3784

Surface and Volume Properties
Accessible surface: 683.008	Positive charged surface: 395.073	Negative charged surface: 287.936	Volume: 372.625
Hydrophobic surface: 558.265	Hydrophilic surface: 124.743

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.