MMsINC Database Search


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MMsINC code: MMs02131334

Type: Neutral
Formula: C₉H₁₁FN₂S

SMILES:

S=C(Nc1cc(F)ccc1)N(C)C

InChI:

InChI=1/C9H11FN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/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)=68.4756 kcal/mol

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

Topological Properties
Globularity: 0.0499397	Sterimol/B1: 2.51748	Sterimol/B2: 3.18174	Sterimol/B3: 3.18761
Sterimol/B4: 4.72583	Sterimol/L: 12.1796

Surface and Volume Properties
Accessible surface: 388.156	Positive charged surface: 247.51	Negative charged surface: 140.646	Volume: 183.625
Hydrophobic surface: 327.615	Hydrophilic surface: 60.541

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.