MMsINC Database Search


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

MMsINC code: MMs02957111

Type: Ionized
Formula: C₉H₇Cl₃NO₄S-

SMILES:

ClC(Cl)(Cl)C(S(=O)(=O)[O-])NC(=O)c1ccccc1

InChI:

InChI=1/C9H8Cl3NO4S/c10-9(11,12)8(18(15,16)17)13-7(14)6-4-2-1-3-5-6/h1-5,8H,(H,13,14)(H,15,16,17)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9636 kcal/mol

Physical Properties
Molecular Weight: 331.583 g/mol	logS: -3.91157	SlogP: 2.0778	Reactive groups: 0

Topological Properties
Globularity: 0.124379	Sterimol/B1: 3.44261	Sterimol/B2: 4.34057	Sterimol/B3: 4.35909
Sterimol/B4: 4.76017	Sterimol/L: 13.3149

Surface and Volume Properties
Accessible surface: 460.554	Positive charged surface: 120.959	Negative charged surface: 339.595	Volume: 237.125
Hydrophobic surface: 191.912	Hydrophilic surface: 268.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs02957110
PUBCHEM-ZINC02905506