MMsINC Database Search


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MMsINC code: MMs01251736

Type: Neutral
Formula: C₇H₇NOS

SMILES:

S=C(N)c1ccc(O)cc1

InChI:

InChI=1/C7H7NOS/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2082 kcal/mol

Physical Properties
Molecular Weight: 153.205 g/mol	logS: -2.32844	SlogP: 1.0264	Reactive groups: 0

Topological Properties
Globularity: 0.0326683	Sterimol/B1: 2.29584	Sterimol/B2: 2.81761	Sterimol/B3: 3.18431
Sterimol/B4: 5.00668	Sterimol/L: 10.4063

Surface and Volume Properties
Accessible surface: 327.432	Positive charged surface: 165.193	Negative charged surface: 162.239	Volume: 138.125
Hydrophobic surface: 146.367	Hydrophilic surface: 181.065

Pharmacophoric Properties
Hydrogen bond donors: 2	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.