MMsINC Database Search


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

MMsINC code: MMs02651353

Type: Neutral
Formula: C₁₄H₁₃ClFNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2C)C)ccc1F

InChI:

InChI=1/C14H13ClFNO2S/c1-9-3-4-10(2)14(7-9)20(18,19)17-11-5-6-13(16)12(15)8-11/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8728 kcal/mol

Physical Properties
Molecular Weight: 313.78 g/mol	logS: -4.71038	SlogP: 3.89674	Reactive groups: 0

Topological Properties
Globularity: 0.293789	Sterimol/B1: 2.51842	Sterimol/B2: 4.15009	Sterimol/B3: 4.54748
Sterimol/B4: 7.61898	Sterimol/L: 11.0784

Surface and Volume Properties
Accessible surface: 496.252	Positive charged surface: 221.467	Negative charged surface: 274.785	Volume: 264
Hydrophobic surface: 422.697	Hydrophilic surface: 73.555

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.