MMsINC Database Search


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MMsINC code: MMs02327789

Type: Neutral
Formula: C₁₉H₂₀Cl₂F₃N₂S+

SMILES:

ClCC[NH+](CCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F)CCCl

InChI:

InChI=1/C19H19Cl2F3N2S/c20-7-9-25(10-8-21)11-12-26-15-3-1-2-4-17(15)27-18-6-5-14(13-16(18)26)19(22,23)24/h1-6,13H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.521 kcal/mol

Physical Properties
Molecular Weight: 436.349 g/mol	logS: -6.20081	SlogP: 4.9821	Reactive groups: 1

Topological Properties
Globularity: 0.0951634	Sterimol/B1: 3.01287	Sterimol/B2: 3.50765	Sterimol/B3: 4.66825
Sterimol/B4: 10.9992	Sterimol/L: 14.0382

Surface and Volume Properties
Accessible surface: 636.451	Positive charged surface: 267.399	Negative charged surface: 369.052	Volume: 375.125
Hydrophobic surface: 351.363	Hydrophilic surface: 285.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02327790
NCID-ZINC01697168