MMsINC Database Search


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

MMsINC code: MMs02098072

Type: Neutral
Formula: C₁₇H₁₄Cl₂F₃NO₄S

SMILES:

Clc1cc(S(=O)(=O)CC(O)(C(=O)Nc2cc(ccc2)C(F)(F)F)C)ccc1Cl

InChI:

InChI=1/C17H14Cl2F3NO4S/c1-16(25,9-28(26,27)12-5-6-13(18)14(19)8-12)15(24)23-11-4-2-3-10(7-11)17(20,21)22/h2-8,25H,9H2,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6051 kcal/mol

Physical Properties
Molecular Weight: 456.268 g/mol	logS: -6.1718	SlogP: 4.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0975243	Sterimol/B1: 2.15008	Sterimol/B2: 3.6745	Sterimol/B3: 4.81934
Sterimol/B4: 7.46105	Sterimol/L: 18.7682

Surface and Volume Properties
Accessible surface: 640.193	Positive charged surface: 221.076	Negative charged surface: 419.117	Volume: 344.875
Hydrophobic surface: 417.542	Hydrophilic surface: 222.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.