MMsINC Database Search


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MMsINC code: MMs01314808

Type: Neutral
Formula: C₉H₉NOS

SMILES:

s1c2c(nc1C)cc(cc2)CO

InChI:

InChI=1/C9H9NOS/c1-6-10-8-4-7(5-11)2-3-9(8)12-6/h2-4,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2512 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.8333	SlogP: 2.36342	Reactive groups: 0

Topological Properties
Globularity: 0.0293031	Sterimol/B1: 2.50256	Sterimol/B2: 2.76525	Sterimol/B3: 2.77559
Sterimol/B4: 5.09699	Sterimol/L: 12.1937

Surface and Volume Properties
Accessible surface: 371.163	Positive charged surface: 218.846	Negative charged surface: 152.317	Volume: 168.875
Hydrophobic surface: 284.76	Hydrophilic surface: 86.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.