MMsINC Database Search


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MMsINC code: MMs02158764

Type: Neutral
Formula: C₁₄H₉F₂NO₃S

SMILES:

S(Oc1c2c([nH]cc2)ccc1)(=O)(=O)c1ccc(F)cc1F

InChI:

InChI=1/C14H9F2NO3S/c15-9-4-5-14(11(16)8-9)21(18,19)20-13-3-1-2-12-10(13)6-7-17-12/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2495 kcal/mol

Physical Properties
Molecular Weight: 309.292 g/mol	logS: -4.36207	SlogP: 3.2138	Reactive groups: 0

Topological Properties
Globularity: 0.0774862	Sterimol/B1: 2.31558	Sterimol/B2: 2.44018	Sterimol/B3: 4.09456
Sterimol/B4: 7.09399	Sterimol/L: 13.3774

Surface and Volume Properties
Accessible surface: 455.802	Positive charged surface: 200.859	Negative charged surface: 251.899	Volume: 244.875
Hydrophobic surface: 339.556	Hydrophilic surface: 116.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.