MMsINC Database Search


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MMsINC code: MMs02657806

Type: Neutral
Formula: C₉H₉NOS

SMILES:

S=C=Nc1cc(C)c(O)c(c1)C

InChI:

InChI=1/C9H9NOS/c1-6-3-8(10-5-12)4-7(2)9(6)11/h3-4,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1464 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -2.52746	SlogP: 2.74334	Reactive groups: 1

Topological Properties
Globularity: 0.0392095	Sterimol/B1: 2.50692	Sterimol/B2: 2.54028	Sterimol/B3: 3.14927
Sterimol/B4: 5.58388	Sterimol/L: 11.7916

Surface and Volume Properties
Accessible surface: 373.562	Positive charged surface: 192.09	Negative charged surface: 181.472	Volume: 170.5
Hydrophobic surface: 222.812	Hydrophilic surface: 150.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.