MMsINC Database Search


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MMsINC code: MMs00849865

Type: Neutral
Formula: C₁₃H₁₂ClFN₂O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C13H12ClFN2O3S/c1-2-20-12-7-10(4-5-11(12)15)21(18,19)17-13-6-3-9(14)8-16-13/h3-8H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2706 kcal/mol

Physical Properties
Molecular Weight: 330.767 g/mol	logS: -3.5067	SlogP: 3.0736	Reactive groups: 0

Topological Properties
Globularity: 0.12548	Sterimol/B1: 2.99393	Sterimol/B2: 3.44156	Sterimol/B3: 5.6475
Sterimol/B4: 5.84252	Sterimol/L: 15.3358

Surface and Volume Properties
Accessible surface: 520.867	Positive charged surface: 255.558	Negative charged surface: 265.309	Volume: 267
Hydrophobic surface: 401.839	Hydrophilic surface: 119.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.