MMsINC Database Search


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MMsINC code: MMs00169641

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C20H23ClN2O3S/c21-18-8-6-16(7-9-18)10-13-22-20(24)17-11-14-23(15-12-17)27(25,26)19-4-2-1-3-5-19/h1-9,17H,10-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7782 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.34353	SlogP: 3.09957	Reactive groups: 0

Topological Properties
Globularity: 0.0732232	Sterimol/B1: 2.53379	Sterimol/B2: 3.48101	Sterimol/B3: 4.29114
Sterimol/B4: 8.13321	Sterimol/L: 18.7611

Surface and Volume Properties
Accessible surface: 666.048	Positive charged surface: 365.225	Negative charged surface: 300.824	Volume: 372.75
Hydrophobic surface: 570.826	Hydrophilic surface: 95.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.