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MMsINC code: MMs01333953

Type: Neutral
Formula: C₁₉H₂₂ClFN₃S+

SMILES:

Clc1ccc(NC(=S)NC2CC[NH+](CC2)Cc2ccccc2)cc1F

InChI:

InChI=1/C19H21ClFN3S/c20-17-7-6-16(12-18(17)21)23-19(25)22-15-8-10-24(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1401 kcal/mol

Physical Properties
Molecular Weight: 378.923 g/mol	logS: -5.86788	SlogP: 3.2794	Reactive groups: 0

Topological Properties
Globularity: 0.0608864	Sterimol/B1: 2.34658	Sterimol/B2: 3.87873	Sterimol/B3: 4.01047
Sterimol/B4: 6.42846	Sterimol/L: 20.4456

Surface and Volume Properties
Accessible surface: 647.685	Positive charged surface: 360.681	Negative charged surface: 287.004	Volume: 357
Hydrophobic surface: 547.722	Hydrophilic surface: 99.963

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01333954
ENAMINE-ZINC03256775