MMsINC Database Search


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MMsINC code: MMs02222266

Type: Neutral
Formula: C₁₀H₉NOS

SMILES:

s1c2c(nc1CC(=O)C)cccc2

InChI:

InChI=1/C10H9NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2433 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -2.27555	SlogP: 2.42777	Reactive groups: 1

Topological Properties
Globularity: 0.04767	Sterimol/B1: 2.77649	Sterimol/B2: 3.3977	Sterimol/B3: 3.80633
Sterimol/B4: 4.03298	Sterimol/L: 12.8418

Surface and Volume Properties
Accessible surface: 386.489	Positive charged surface: 210.397	Negative charged surface: 176.091	Volume: 179.25
Hydrophobic surface: 332.511	Hydrophilic surface: 53.978

Pharmacophoric Properties
Hydrogen bond donors: 0	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.