MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02163144

Type: Neutral
Formula: C₂₀H₂₄ClFN₃S+

SMILES:

Clc1cccc(NC(=S)N2CCC[NH+](CC2)Cc2ccc(F)cc2)c1C

InChI:

InChI=1/C20H23ClFN3S/c1-15-18(21)4-2-5-19(15)23-20(26)25-11-3-10-24(12-13-25)14-16-6-8-17(22)9-7-16/h2,4-9H,3,10-14H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7179 kcal/mol

Physical Properties
Molecular Weight: 392.95 g/mol	logS: -5.95753	SlogP: 3.54152	Reactive groups: 0

Topological Properties
Globularity: 0.160518	Sterimol/B1: 2.09483	Sterimol/B2: 5.14391	Sterimol/B3: 5.56818
Sterimol/B4: 6.835	Sterimol/L: 15.9486

Surface and Volume Properties
Accessible surface: 640.381	Positive charged surface: 365.162	Negative charged surface: 275.219	Volume: 372.5
Hydrophobic surface: 567.92	Hydrophilic surface: 72.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02163145
MAYBRIDGE-ZINC04299390