MMsINC Database Search


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MMsINC code: MMs02358389

Type: Neutral
Formula: C₁₂H₁₄N₂S₂

SMILES:

s1c2c(nc1SN1CCCCC1)cccc2

InChI:

InChI=1/C12H14N2S2/c1-4-8-14(9-5-1)16-12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1557 kcal/mol

Physical Properties
Molecular Weight: 250.39 g/mol	logS: -4.22015	SlogP: 3.7893	Reactive groups: 0

Topological Properties
Globularity: 0.0814939	Sterimol/B1: 2.26968	Sterimol/B2: 3.27528	Sterimol/B3: 4.31858
Sterimol/B4: 4.8583	Sterimol/L: 14.0086

Surface and Volume Properties
Accessible surface: 461.969	Positive charged surface: 272.179	Negative charged surface: 189.79	Volume: 232.875
Hydrophobic surface: 431.655	Hydrophilic surface: 30.314

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.