MMsINC Database Search


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

MMsINC code: MMs01813657

Type: Ionized
Formula: C₁₆H₁₁ClFN₂O₅S-

SMILES:

Clc1cc(S(=O)(=O)Nc2c3cc(F)ccc3[nH]c2C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H12ClFN2O5S/c1-25-12-5-2-8(17)6-13(12)26(23,24)20-14-10-7-9(18)3-4-11(10)19-15(14)16(21)22/h2-7,19-20H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.61094 kcal/mol

Physical Properties
Molecular Weight: 397.79 g/mol	logS: -4.79904	SlogP: 2.1333	Reactive groups: 0

Topological Properties
Globularity: 0.353658	Sterimol/B1: 3.15559	Sterimol/B2: 5.15162	Sterimol/B3: 5.75195
Sterimol/B4: 7.67308	Sterimol/L: 12.1389

Surface and Volume Properties
Accessible surface: 520.066	Positive charged surface: 212.028	Negative charged surface: 305.136	Volume: 310.875
Hydrophobic surface: 360.769	Hydrophilic surface: 159.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01813656
IBS-ZINC02241963