MMsINC Database Search


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MMsINC code: MMs01980523

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₂S

SMILES:

Clc1ccc(N2CCN(S(=O)(=O)c3ccc(cc3)C3CCCCC3)CC2)cc1

InChI:

InChI=1/C22H27ClN2O2S/c23-20-8-10-21(11-9-20)24-14-16-25(17-15-24)28(26,27)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.925 kcal/mol

Physical Properties
Molecular Weight: 418.989 g/mol	logS: -6.8513	SlogP: 4.8986	Reactive groups: 0

Topological Properties
Globularity: 0.0614125	Sterimol/B1: 2.85271	Sterimol/B2: 3.60786	Sterimol/B3: 5.18114
Sterimol/B4: 5.85336	Sterimol/L: 21.8287

Surface and Volume Properties
Accessible surface: 672.405	Positive charged surface: 411.227	Negative charged surface: 261.178	Volume: 388.75
Hydrophobic surface: 605.981	Hydrophilic surface: 66.424

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.