MMsINC Database Search


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MMsINC code: MMs02123279

Type: Neutral
Formula: C₁₀H₁₁FN₂S

SMILES:

S\1CCN/C/1=N/c1cc(C)c(F)cc1

InChI:

InChI=1/C10H11FN2S/c1-7-6-8(2-3-9(7)11)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3479 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.33387	SlogP: 2.45802	Reactive groups: 0

Topological Properties
Globularity: 0.0518078	Sterimol/B1: 2.52427	Sterimol/B2: 2.8935	Sterimol/B3: 3.26722
Sterimol/B4: 5.36459	Sterimol/L: 12.5136

Surface and Volume Properties
Accessible surface: 408.658	Positive charged surface: 264.666	Negative charged surface: 143.992	Volume: 192.25
Hydrophobic surface: 314.138	Hydrophilic surface: 94.52

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: no related molecules available.