MMsINC Database Search


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MMsINC code: MMs02750379

Type: Neutral
Formula: C₁₂H₁₁NOS₂

SMILES:

S1CCN=C1SC1c2c(CC1=O)cccc2

InChI:

InChI=1/C12H11NOS2/c14-10-7-8-3-1-2-4-9(8)11(10)16-12-13-5-6-15-12/h1-4,11H,5-7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.061 kcal/mol

Physical Properties
Molecular Weight: 249.358 g/mol	logS: -4.5443	SlogP: 2.78437	Reactive groups: 0

Topological Properties
Globularity: 0.0392275	Sterimol/B1: 3.19455	Sterimol/B2: 3.60352	Sterimol/B3: 3.61797
Sterimol/B4: 4.51154	Sterimol/L: 14.1009

Surface and Volume Properties
Accessible surface: 444.241	Positive charged surface: 261.897	Negative charged surface: 182.344	Volume: 222.375
Hydrophobic surface: 328.318	Hydrophilic surface: 115.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.