MMsINC Database Search


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MMsINC code: MMs01026198

Type: Neutral
Formula: C₁₈H₂₄ClN₂S+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2csc(C)c2CC)cc1

InChI:

InChI=1/C18H23ClN2S/c1-3-18-14(2)22-13-15(18)12-20-8-10-21(11-9-20)17-6-4-16(19)5-7-17/h4-7,13H,3,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2626 kcal/mol

Physical Properties
Molecular Weight: 335.923 g/mol	logS: -4.47965	SlogP: 3.44379	Reactive groups: 0

Topological Properties
Globularity: 0.113425	Sterimol/B1: 2.57702	Sterimol/B2: 3.04505	Sterimol/B3: 5.01795
Sterimol/B4: 6.63195	Sterimol/L: 18.3769

Surface and Volume Properties
Accessible surface: 585.714	Positive charged surface: 350.974	Negative charged surface: 234.74	Volume: 336.875
Hydrophobic surface: 541.709	Hydrophilic surface: 44.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs01026199
CHEMDIV-ZINC06797726