MMsINC Database Search


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MMsINC code: MMs02300062

Type: Neutral
Formula: C₁₃H₈FNOS

SMILES:

s1c2c(nc1-c1cc(O)ccc1)cc(F)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8067 kcal/mol

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

Topological Properties
Globularity: 0.00197395	Sterimol/B1: 2.17902	Sterimol/B2: 2.2336	Sterimol/B3: 2.48735
Sterimol/B4: 5.60096	Sterimol/L: 13.9876

Surface and Volume Properties
Accessible surface: 436.697	Positive charged surface: 212.683	Negative charged surface: 224.014	Volume: 215.125
Hydrophobic surface: 359.546	Hydrophilic surface: 77.151

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.