MMsINC Database Search


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

MMsINC code: MMs01360070

Type: Neutral
Formula: C₁₅H₁₂ClNO₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(OC)=O)C(O)=O

InChI:

InChI=1/C15H12ClNO6S/c1-23-15(20)9-2-5-11(6-3-9)17-24(21,22)13-8-10(14(18)19)4-7-12(13)16/h2-8,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4876 kcal/mol

Physical Properties
Molecular Weight: 369.781 g/mol	logS: -4.13214	SlogP: 2.6256	Reactive groups: 0

Topological Properties
Globularity: 0.163721	Sterimol/B1: 4.08616	Sterimol/B2: 4.38214	Sterimol/B3: 4.61959
Sterimol/B4: 6.64472	Sterimol/L: 13.6044

Surface and Volume Properties
Accessible surface: 551.909	Positive charged surface: 294.085	Negative charged surface: 257.823	Volume: 296.625
Hydrophobic surface: 341.697	Hydrophilic surface: 210.212

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01360071
ENAMINE-ZINC03304033