MMsINC Database Search


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MMsINC code: MMs00124104

Type: Ionized
Formula: C₁₃H₈ClFNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(F)ccc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H9ClFNO4S/c14-12-5-4-10(7-11(12)13(17)18)21(19,20)16-9-3-1-2-8(15)6-9/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0001 kcal/mol

Physical Properties
Molecular Weight: 328.727 g/mol	logS: -4.30584	SlogP: 1.6434	Reactive groups: 0

Topological Properties
Globularity: 0.361215	Sterimol/B1: 2.47121	Sterimol/B2: 3.20891	Sterimol/B3: 5.39618
Sterimol/B4: 7.21674	Sterimol/L: 12.2958

Surface and Volume Properties
Accessible surface: 468.853	Positive charged surface: 162.992	Negative charged surface: 305.861	Volume: 256.375
Hydrophobic surface: 306.359	Hydrophilic surface: 162.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00124103
ASINEX-ZINC00360259