MMsINC Database Search


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

MMsINC code: MMs01263813

Type: Neutral
Formula: C₁₄H₁₀Cl₂F₃N₃O₄S₂

SMILES:

Clc1cc(Cl)ccc1C1Nc2cc(C(F)(F)F)c(S(=O)(=O)N)cc2S(=O)(=O)N1

InChI:

InChI=1/C14H10Cl2F3N3O4S2/c15-6-1-2-7(9(16)3-6)13-21-10-4-8(14(17,18)19)11(27(20,23)24)5-12(10)28(25,26)22-13/h1-5,13,21-22H,(H2,20,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2815 kcal/mol

Physical Properties
Molecular Weight: 476.283 g/mol	logS: -5.56853	SlogP: 3.4692	Reactive groups: 0

Topological Properties
Globularity: 0.251127	Sterimol/B1: 2.89639	Sterimol/B2: 4.68292	Sterimol/B3: 5.77919
Sterimol/B4: 6.24287	Sterimol/L: 13.1296

Surface and Volume Properties
Accessible surface: 555.097	Positive charged surface: 192.336	Negative charged surface: 362.761	Volume: 322
Hydrophobic surface: 268.166	Hydrophilic surface: 286.931

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01263814
ENAMINE-ZINC02633320