MMsINC Database Search


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MMsINC code: MMs03433292

Type: Ionized
Formula: C₁₂H₉ClFN₂O₄S₂-

SMILES:

Clc1cc(S(=O)([O-])=[NH])ccc1NS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C12H9ClFN2O4S2/c13-11-7-10(21(15,17)18)5-6-12(11)16-22(19,20)9-3-1-8(14)2-4-9/h1-7,16H,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7242 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.32699	SlogP: 2.2515	Reactive groups: 0

Topological Properties
Globularity: 0.199259	Sterimol/B1: 3.69274	Sterimol/B2: 4.17006	Sterimol/B3: 4.40647
Sterimol/B4: 6.05747	Sterimol/L: 13.2451

Surface and Volume Properties
Accessible surface: 499.545	Positive charged surface: 170.416	Negative charged surface: 329.129	Volume: 270.125
Hydrophobic surface: 315.257	Hydrophilic surface: 184.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03433291
PUBCHEM-ZINC05895158