MMsINC Database Search


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MMsINC code: MMs00931314

Type: Neutral
Formula: C₂₀H₂₂ClNO₄S

SMILES:

Clc1cc(ccc1)CN(C(=O)c1ccc(OCC)cc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C20H22ClNO4S/c1-2-26-19-8-6-16(7-9-19)20(23)22(18-10-11-27(24,25)14-18)13-15-4-3-5-17(21)12-15/h3-9,12,18H,2,10-11,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=253.037 kcal/mol

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

Topological Properties
Globularity: 0.229159	Sterimol/B1: 3.69919	Sterimol/B2: 5.24467	Sterimol/B3: 5.94824
Sterimol/B4: 7.99033	Sterimol/L: 14.1027

Surface and Volume Properties
Accessible surface: 612.018	Positive charged surface: 319.492	Negative charged surface: 292.526	Volume: 358.125
Hydrophobic surface: 475.317	Hydrophilic surface: 136.701

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.