MMsINC Database Search


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MMsINC code: MMs00588116

Type: Neutral
Formula: C₁₃H₁₀N₂S₂

SMILES:

s1c2ncnc(SCc3ccccc3)c2cc1

InChI:

InChI=1/C13H10N2S2/c1-2-4-10(5-3-1)8-17-13-11-6-7-16-12(11)14-9-15-13/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8593 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -5.65323	SlogP: 4.25	Reactive groups: 0

Topological Properties
Globularity: 0.0753726	Sterimol/B1: 3.61714	Sterimol/B2: 3.6189	Sterimol/B3: 3.94609
Sterimol/B4: 5.55151	Sterimol/L: 15.175

Surface and Volume Properties
Accessible surface: 471.067	Positive charged surface: 239.245	Negative charged surface: 226.415	Volume: 234.625
Hydrophobic surface: 370.659	Hydrophilic surface: 100.408

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.