MMsINC Database Search


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MMsINC code: MMs00635341

Type: Neutral
Formula: C₁₃H₁₁FN₂OS

SMILES:

S=C(Nc1ccccc1F)Nc1ccc(O)cc1

InChI:

InChI=1/C13H11FN2OS/c14-11-3-1-2-4-12(11)16-13(18)15-9-5-7-10(17)8-6-9/h1-8,17H,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.741 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -4.40172	SlogP: 3.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0659446	Sterimol/B1: 2.20286	Sterimol/B2: 2.2842	Sterimol/B3: 4.22989
Sterimol/B4: 4.8078	Sterimol/L: 15.0804

Surface and Volume Properties
Accessible surface: 469.111	Positive charged surface: 251.933	Negative charged surface: 217.179	Volume: 234
Hydrophobic surface: 334.402	Hydrophilic surface: 134.709

Pharmacophoric Properties
Hydrogen bond donors: 3	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.