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MMsINC code: MMs02232899

Type: Ionized
Formula: C₂₀H₃₂Cl₂NOS+

SMILES:

Clc1cc(ccc1Cl)C(SCC)CC(=O)C(CCCCC)C[NH+](C)C

InChI:

InChI=1/C20H31Cl2NOS/c1-5-7-8-9-16(14-23(3)4)19(24)13-20(25-6-2)15-10-11-17(21)18(22)12-15/h10-12,16,20H,5-9,13-14H2,1-4H3/p+1/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5559 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -6.37745	SlogP: 5.1833	Reactive groups: 1

Topological Properties
Globularity: 0.17306	Sterimol/B1: 5.42457	Sterimol/B2: 5.59208	Sterimol/B3: 5.60665
Sterimol/B4: 7.79723	Sterimol/L: 15.7498

Surface and Volume Properties
Accessible surface: 704.677	Positive charged surface: 465.154	Negative charged surface: 239.524	Volume: 408.625
Hydrophobic surface: 584.255	Hydrophilic surface: 120.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02232898
NCID-ZINC01573428