MMsINC Database Search


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MMsINC code: MMs02957113

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9283 kcal/mol

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

Topological Properties
Globularity: 0.126511	Sterimol/B1: 3.67021	Sterimol/B2: 4.22371	Sterimol/B3: 4.33412
Sterimol/B4: 4.97727	Sterimol/L: 13.4447

Surface and Volume Properties
Accessible surface: 459.957	Positive charged surface: 121.877	Negative charged surface: 338.08	Volume: 240.25
Hydrophobic surface: 192.431	Hydrophilic surface: 267.526

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:

MMs02957112
PUBCHEM-ZINC02905507