MMsINC Database Search


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MMsINC code: MMs01505534

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1C

InChI:

InChI=1/C20H23ClN2O5S/c1-15-13-17(5-8-19(15)21)28-14-20(24)22-9-11-23(12-10-22)29(25,26)18-6-3-16(27-2)4-7-18/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.147 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.30372	SlogP: 2.56892	Reactive groups: 0

Topological Properties
Globularity: 0.0685379	Sterimol/B1: 2.54612	Sterimol/B2: 3.56915	Sterimol/B3: 5.78578
Sterimol/B4: 6.30125	Sterimol/L: 20.7256

Surface and Volume Properties
Accessible surface: 697.207	Positive charged surface: 416.342	Negative charged surface: 280.865	Volume: 385.75
Hydrophobic surface: 592.019	Hydrophilic surface: 105.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.