MMsINC Database Search


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MMsINC code: MMs02866092

Type: Ionized
Formula: C₂₃H₂₁ClNS+

SMILES:

Clc1cc2c(scc2C[NH+](Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C23H20ClNS/c24-21-11-12-23-22(13-21)20(17-26-23)16-25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-13,17H,14-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9015 kcal/mol

Physical Properties
Molecular Weight: 378.947 g/mol	logS: -7.00246	SlogP: 6.1392	Reactive groups: 0

Topological Properties
Globularity: 0.100067	Sterimol/B1: 2.44703	Sterimol/B2: 2.91028	Sterimol/B3: 3.92638
Sterimol/B4: 11.0226	Sterimol/L: 13.8675

Surface and Volume Properties
Accessible surface: 616.616	Positive charged surface: 295.378	Negative charged surface: 318.725	Volume: 376
Hydrophobic surface: 600.486	Hydrophilic surface: 16.13

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

search links for this molecule:

Parent related molecule:

MMs02866091
PUBCHEM-ZINC02049183