MMsINC Database Search


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

MMsINC code: MMs01324652

Type: Neutral
Formula: C₁₄H₁₂ClF₂N₃O₅S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1ccccc1OC(F)F

InChI:

InChI=1/C14H12ClF2N3O5S2/c15-8-5-9-12(6-11(8)26(18,21)22)27(23,24)20-13(19-9)7-3-1-2-4-10(7)25-14(16)17/h1-6,13-14,19-20H,(H2,18,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3807 kcal/mol

Physical Properties
Molecular Weight: 439.847 g/mol	logS: -3.91194	SlogP: 2.5068	Reactive groups: 0

Topological Properties
Globularity: 0.202057	Sterimol/B1: 2.75023	Sterimol/B2: 4.29765	Sterimol/B3: 5.57904
Sterimol/B4: 6.41453	Sterimol/L: 13.669

Surface and Volume Properties
Accessible surface: 544.868	Positive charged surface: 239.758	Negative charged surface: 305.111	Volume: 311.125
Hydrophobic surface: 256.798	Hydrophilic surface: 288.07

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01324653
ENAMINE-ZINC03240783