MMsINC Database Search


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

MMsINC code: MMs01700026

Type: Neutral
Formula: C₁₃H₁₀ClNO₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(O)ccc1)C(O)=O

InChI:

InChI=1/C13H10ClNO5S/c14-11-5-4-8(13(17)18)6-12(11)21(19,20)15-9-2-1-3-10(16)7-9/h1-7,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5982 kcal/mol

Physical Properties
Molecular Weight: 327.744 g/mol	logS: -3.38846	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.127547	Sterimol/B1: 2.6679	Sterimol/B2: 3.06691	Sterimol/B3: 4.93467
Sterimol/B4: 7.00473	Sterimol/L: 13.4163

Surface and Volume Properties
Accessible surface: 488.547	Positive charged surface: 220.231	Negative charged surface: 268.316	Volume: 256.75
Hydrophobic surface: 267.666	Hydrophilic surface: 220.881

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01700027
ENAMINE-ZINC06800756