MMsINC Database Search


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MMsINC code: MMs01317041

Type: Neutral
Formula: C₂₀H₂₂ClN₂OS+

SMILES:

Clc1ccc(cc1)C1(O)N2CCCSC2=[N+](C1)CCc1ccccc1

InChI:

InChI=1/C20H22ClN2OS/c21-18-9-7-17(8-10-18)20(24)15-22(19-23(20)12-4-14-25-19)13-11-16-5-2-1-3-6-16/h1-3,5-10,24H,4,11-15H2/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4822 kcal/mol

Physical Properties
Molecular Weight: 373.928 g/mol	logS: -5.35378	SlogP: 3.86027	Reactive groups: 0

Topological Properties
Globularity: 0.0977546	Sterimol/B1: 4.04829	Sterimol/B2: 4.10975	Sterimol/B3: 4.55956
Sterimol/B4: 6.95231	Sterimol/L: 17.3973

Surface and Volume Properties
Accessible surface: 614.092	Positive charged surface: 347.329	Negative charged surface: 266.763	Volume: 353.5
Hydrophobic surface: 536.464	Hydrophilic surface: 77.628

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

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: no related molecules available.