MMsINC Database Search


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MMsINC code: MMs00079537

Type: Neutral
Formula: C₁₀H₉NOS₂

SMILES:

s1c2c(nc1SCC(=O)C)cccc2

InChI:

InChI=1/C10H9NOS2/c1-7(12)6-13-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6593 kcal/mol

Physical Properties
Molecular Weight: 223.32 g/mol	logS: -4.03184	SlogP: 2.9774	Reactive groups: 1

Topological Properties
Globularity: 0.00962618	Sterimol/B1: 2.37506	Sterimol/B2: 2.37509	Sterimol/B3: 3.50809
Sterimol/B4: 4.31976	Sterimol/L: 14.7649

Surface and Volume Properties
Accessible surface: 417.701	Positive charged surface: 205.778	Negative charged surface: 211.923	Volume: 200.5
Hydrophobic surface: 307.604	Hydrophilic surface: 110.097

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.