MMsINC Database Search


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

MMsINC code: MMs00778573

Type: Neutral
Formula: C₂₀H₂₂ClFN₃S+

SMILES:

Clc1cc(NC(=S)N2CC[NH+](CC2)C\C=C\c2ccccc2)ccc1F

InChI:

InChI=1/C20H21ClFN3S/c21-18-15-17(8-9-19(18)22)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8347 kcal/mol

Physical Properties
Molecular Weight: 390.934 g/mol	logS: -6.10111	SlogP: 3.0898	Reactive groups: 0

Topological Properties
Globularity: 0.0812651	Sterimol/B1: 3.69963	Sterimol/B2: 3.94047	Sterimol/B3: 3.94888
Sterimol/B4: 7.87207	Sterimol/L: 17.5149

Surface and Volume Properties
Accessible surface: 662.547	Positive charged surface: 362.113	Negative charged surface: 300.434	Volume: 372.25
Hydrophobic surface: 547.547	Hydrophilic surface: 115

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

MMs00778574
CHEMBRIDGE-ZINC04702307