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MMsINC code: MMs02289287

Type: Ionized
Formula: C₂₁H₂₂Cl₂NOS+

SMILES:

Clc1ccc(OCc2sc3c(cc(Cl)cc3)c2C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C21H21Cl2NOS/c22-15-4-7-17(8-5-15)25-14-21-19(13-24-10-2-1-3-11-24)18-12-16(23)6-9-20(18)26-21/h4-9,12H,1-3,10-11,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8864 kcal/mol

Physical Properties
Molecular Weight: 407.385 g/mol	logS: -6.9263	SlogP: 5.8887	Reactive groups: 0

Topological Properties
Globularity: 0.121546	Sterimol/B1: 2.8554	Sterimol/B2: 3.10281	Sterimol/B3: 4.26868
Sterimol/B4: 8.11451	Sterimol/L: 17.7633

Surface and Volume Properties
Accessible surface: 626.8	Positive charged surface: 319.291	Negative charged surface: 304.7	Volume: 376.125
Hydrophobic surface: 605.938	Hydrophilic surface: 20.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02289286
NCID-ZINC01649224