MMsINC Database Search


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MMsINC code: MMs00513822

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(cc3)C3CCCCC3)CC2)ccc1

InChI:

InChI=1/C22H27ClN2O2S/c23-20-7-4-8-21(17-20)24-13-15-25(16-14-24)28(26,27)22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.72 kcal/mol

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

Topological Properties
Globularity: 0.0628428	Sterimol/B1: 2.39877	Sterimol/B2: 3.94208	Sterimol/B3: 4.80183
Sterimol/B4: 6.59113	Sterimol/L: 20.6191

Surface and Volume Properties
Accessible surface: 678.42	Positive charged surface: 413.293	Negative charged surface: 265.127	Volume: 389.25
Hydrophobic surface: 612.778	Hydrophilic surface: 65.642

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.