MMsINC Database Search


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MMsINC code: MMs02294765

Type: Neutral
Formula: C₁₃H₁₀N₂S₂

SMILES:

s1c2c(nc1SNc1ccccc1)cccc2

InChI:

InChI=1/C13H10N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h1-9,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1998 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -5.21428	SlogP: 4.4155	Reactive groups: 0

Topological Properties
Globularity: 0.0254239	Sterimol/B1: 2.68107	Sterimol/B2: 3.49524	Sterimol/B3: 3.57187
Sterimol/B4: 4.31452	Sterimol/L: 16.1868

Surface and Volume Properties
Accessible surface: 482.53	Positive charged surface: 223.078	Negative charged surface: 259.453	Volume: 235.875
Hydrophobic surface: 440.86	Hydrophilic surface: 41.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.