MMsINC Database Search


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MMsINC code: MMs02131341

Type: Neutral
Formula: C₉H₁₁FN₂S

SMILES:

S=C(Nc1ccccc1F)N(C)C

InChI:

InChI=1/C9H11FN2S/c1-12(2)9(13)11-8-6-4-3-5-7(8)10/h3-6H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2183 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.07076	SlogP: 2.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0528486	Sterimol/B1: 2.53786	Sterimol/B2: 3.16114	Sterimol/B3: 3.23192
Sterimol/B4: 4.98994	Sterimol/L: 12.3091

Surface and Volume Properties
Accessible surface: 390.419	Positive charged surface: 250.009	Negative charged surface: 140.41	Volume: 183.25
Hydrophobic surface: 329.912	Hydrophilic surface: 60.507

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.