MMsINC Database Search


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MMsINC code: MMs03148429

Type: Neutral
Formula: C₁₂H₁₂FNS

SMILES:

s1cccc1CNCc1ccccc1F

InChI:

InChI=1/C12H12FNS/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11/h1-7,14H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4806 kcal/mol

Physical Properties
Molecular Weight: 221.299 g/mol	logS: -2.99493	SlogP: 3.7098	Reactive groups: 0

Topological Properties
Globularity: 0.114215	Sterimol/B1: 2.39775	Sterimol/B2: 2.75864	Sterimol/B3: 4.59902
Sterimol/B4: 4.80717	Sterimol/L: 13.7236

Surface and Volume Properties
Accessible surface: 445.747	Positive charged surface: 227.706	Negative charged surface: 218.041	Volume: 212.5
Hydrophobic surface: 422.22	Hydrophilic surface: 23.527

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

MMs03148430
PUBCHEM-ZINC04657618