MMsINC Database Search


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MMsINC code: MMs01228055

Type: Neutral
Formula: C₉H₉NOS

SMILES:

s1c2c(nc1C(O)C)cccc2

InChI:

InChI=1/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-6,11H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8119 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -2.00004	SlogP: 2.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0626315	Sterimol/B1: 2.22334	Sterimol/B2: 3.8836	Sterimol/B3: 3.99963
Sterimol/B4: 4.10153	Sterimol/L: 11.8657

Surface and Volume Properties
Accessible surface: 367.16	Positive charged surface: 206.624	Negative charged surface: 160.536	Volume: 166.25
Hydrophobic surface: 277.771	Hydrophilic surface: 89.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.