MMsINC Database Search


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MMsINC code: MMs00813942

Type: Neutral
Formula: C₁₁H₁₂FNOS

SMILES:

S(CCCCOc1ccccc1F)C#N

InChI:

InChI=1/C11H12FNOS/c12-10-5-1-2-6-11(10)14-7-3-4-8-15-9-13/h1-2,5-6H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3736 kcal/mol

Physical Properties
Molecular Weight: 225.287 g/mol	logS: -3.55899	SlogP: 3.19898	Reactive groups: 0

Topological Properties
Globularity: 0.0168302	Sterimol/B1: 2.37412	Sterimol/B2: 2.37679	Sterimol/B3: 2.54251
Sterimol/B4: 5.53068	Sterimol/L: 16.923

Surface and Volume Properties
Accessible surface: 464.075	Positive charged surface: 252.81	Negative charged surface: 211.264	Volume: 213.5
Hydrophobic surface: 331.572	Hydrophilic surface: 132.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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.