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MMsINC code: MMs01026228

Type: Neutral
Formula: C₂₄H₂₈ClN₂S+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2csc(C)c2-c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C24H27ClN2S/c1-17-4-7-20(8-5-17)24-19(3)28-16-21(24)15-26-10-12-27(13-11-26)23-14-22(25)9-6-18(23)2/h4-9,14,16H,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.066 kcal/mol

Physical Properties
Molecular Weight: 412.021 g/mol	logS: -6.86473	SlogP: 5.16526	Reactive groups: 0

Topological Properties
Globularity: 0.157047	Sterimol/B1: 1.969	Sterimol/B2: 3.19896	Sterimol/B3: 5.95212
Sterimol/B4: 10.3245	Sterimol/L: 16.5432

Surface and Volume Properties
Accessible surface: 675.477	Positive charged surface: 400.775	Negative charged surface: 274.703	Volume: 415
Hydrophobic surface: 651.183	Hydrophilic surface: 24.294

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01026229
CHEMDIV-ZINC06797744