MMsINC Database Search


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MMsINC code: MMs00068508

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃S₂

SMILES:

s1c2cc(OC)ccc2nc1NS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C14H11FN2O3S2/c1-20-10-4-7-12-13(8-10)21-14(16-12)17-22(18,19)11-5-2-9(15)3-6-11/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5617 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.67893	SlogP: 3.2448	Reactive groups: 0

Topological Properties
Globularity: 0.0688955	Sterimol/B1: 3.16618	Sterimol/B2: 4.22554	Sterimol/B3: 4.23442
Sterimol/B4: 5.8995	Sterimol/L: 15.0628

Surface and Volume Properties
Accessible surface: 522.82	Positive charged surface: 262.066	Negative charged surface: 260.755	Volume: 272.375
Hydrophobic surface: 409.236	Hydrophilic surface: 113.584

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.