MMsINC Database Search


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MMsINC code: MMs03577760

Type: Ionized
Formula: C₂₀H₂₄ClFN₃S+

SMILES:

Clc1ccccc1CN(C(=S)Nc1ccccc1F)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H23ClFN3S/c1-24-12-10-16(11-13-24)25(14-15-6-2-3-7-17(15)21)20(26)23-19-9-5-4-8-18(19)22/h2-9,16H,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)=63.7523 kcal/mol

Physical Properties
Molecular Weight: 392.95 g/mol	logS: -5.99883	SlogP: 3.6216	Reactive groups: 0

Topological Properties
Globularity: 0.132311	Sterimol/B1: 2.63936	Sterimol/B2: 3.52288	Sterimol/B3: 5.27064
Sterimol/B4: 9.44254	Sterimol/L: 16.1798

Surface and Volume Properties
Accessible surface: 628.429	Positive charged surface: 372.076	Negative charged surface: 256.353	Volume: 379.125
Hydrophobic surface: 534.616	Hydrophilic surface: 93.813

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:

Parent related molecule:

MMs03577759
PUBCHEM-ZINC06169402