MMsINC Database Search


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MMsINC code: MMs00124103

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6439 kcal/mol

Physical Properties
Molecular Weight: 329.735 g/mol	logS: -4.04539	SlogP: 2.9781	Reactive groups: 0

Topological Properties
Globularity: 0.23135	Sterimol/B1: 2.54192	Sterimol/B2: 4.76083	Sterimol/B3: 4.92915
Sterimol/B4: 6.37868	Sterimol/L: 12.5236

Surface and Volume Properties
Accessible surface: 485.449	Positive charged surface: 206.973	Negative charged surface: 278.477	Volume: 254.875
Hydrophobic surface: 318.054	Hydrophilic surface: 167.395

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00124104
ASINEX-ZINC00360259