MMsINC Database Search


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MMsINC code: MMs00116381

Type: Neutral
Formula: C₁₂H₁₃NOS₂

SMILES:

s1c2c(nc1SC(=O)C(C)(C)C)cccc2

InChI:

InChI=1/C12H13NOS2/c1-12(2,3)10(14)16-11-13-8-6-4-5-7-9(8)15-11/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0178 kcal/mol

Physical Properties
Molecular Weight: 251.374 g/mol	logS: -4.69311	SlogP: 3.9611	Reactive groups: 0

Topological Properties
Globularity: 0.0468715	Sterimol/B1: 2.52744	Sterimol/B2: 3.62409	Sterimol/B3: 3.62422
Sterimol/B4: 5.34299	Sterimol/L: 14.3061

Surface and Volume Properties
Accessible surface: 458.432	Positive charged surface: 248.718	Negative charged surface: 209.714	Volume: 233.625
Hydrophobic surface: 358.578	Hydrophilic surface: 99.854

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.