MMsINC Database Search


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MMsINC code: MMs02300070

Type: Neutral
Formula: C₁₃H₈FNOS

SMILES:

s1c2cc(F)ccc2nc1-c1ccc(O)cc1

InChI:

InChI=1/C13H8FNOS/c14-9-3-6-11-12(7-9)17-13(15-11)8-1-4-10(16)5-2-8/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4081 kcal/mol

Physical Properties
Molecular Weight: 245.277 g/mol	logS: -4.68868	SlogP: 3.808	Reactive groups: 0

Topological Properties
Globularity: 0.00201041	Sterimol/B1: 2.1327	Sterimol/B2: 2.24625	Sterimol/B3: 2.67079
Sterimol/B4: 5.21475	Sterimol/L: 14.9127

Surface and Volume Properties
Accessible surface: 433.851	Positive charged surface: 211.599	Negative charged surface: 222.252	Volume: 215
Hydrophobic surface: 357.138	Hydrophilic surface: 76.713

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

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Ions/Tautomers related molecules: no related molecules available.