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MMsINC code: MMs02888512

Type: Neutral
Formula: C₂₀H₂₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)N2CCN(CC2)C2CCCCC2)cc1

InChI:

InChI=1/C20H27ClN2O3S/c21-16-6-8-18(9-7-16)27(25,26)20(10-11-20)19(24)23-14-12-22(13-15-23)17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0232 kcal/mol

Physical Properties
Molecular Weight: 410.966 g/mol	logS: -4.39669	SlogP: 3.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0957474	Sterimol/B1: 3.30432	Sterimol/B2: 4.70529	Sterimol/B3: 4.70982
Sterimol/B4: 6.57775	Sterimol/L: 16.9008

Surface and Volume Properties
Accessible surface: 625.043	Positive charged surface: 373.597	Negative charged surface: 251.446	Volume: 377.125
Hydrophobic surface: 525.385	Hydrophilic surface: 99.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02888513
PUBCHEM-ZINC02467334