MMsINC Database Search


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MMsINC code: MMs01630661

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃S

SMILES:

Clc1ccc(SCC(OCC(=O)N2CCN(CC2)c2ccccc2)=O)cc1

InChI:

InChI=1/C20H21ClN2O3S/c21-16-6-8-18(9-7-16)27-15-20(25)26-14-19(24)23-12-10-22(11-13-23)17-4-2-1-3-5-17/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.142 kcal/mol

Physical Properties
Molecular Weight: 404.918 g/mol	logS: -5.48591	SlogP: 3.3241	Reactive groups: 1

Topological Properties
Globularity: 0.0304192	Sterimol/B1: 2.35793	Sterimol/B2: 3.43112	Sterimol/B3: 4.89489
Sterimol/B4: 5.33649	Sterimol/L: 23.3185

Surface and Volume Properties
Accessible surface: 680.943	Positive charged surface: 376.76	Negative charged surface: 304.183	Volume: 369.125
Hydrophobic surface: 560.42	Hydrophilic surface: 120.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.