MMsINC Database Search


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MMsINC code: MMs00003621

Type: Neutral
Formula: C₇H₇FN₂S

SMILES:

S=C(Nc1ccc(F)cc1)N

InChI:

InChI=1/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3209 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -2.86423	SlogP: 1.4812	Reactive groups: 0

Topological Properties
Globularity: 0.034463	Sterimol/B1: 2.49101	Sterimol/B2: 2.52621	Sterimol/B3: 3.33227
Sterimol/B4: 5.31814	Sterimol/L: 11.0672

Surface and Volume Properties
Accessible surface: 337.423	Positive charged surface: 172.924	Negative charged surface: 164.499	Volume: 146.25
Hydrophobic surface: 187.516	Hydrophilic surface: 149.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.