MMsINC Database Search


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MMsINC code: MMs00590366

Type: Neutral
Formula: C₁₃H₁₀N₂S₂

SMILES:

s1c2ncnc(SC)c2cc1-c1ccccc1

InChI:

InChI=1/C13H10N2S2/c1-16-12-10-7-11(9-5-3-2-4-6-9)17-13(10)15-8-14-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9971 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -6.28051	SlogP: 4.0802	Reactive groups: 0

Topological Properties
Globularity: 0.00441513	Sterimol/B1: 2.37447	Sterimol/B2: 2.37564	Sterimol/B3: 2.51995
Sterimol/B4: 6.33472	Sterimol/L: 14.2524

Surface and Volume Properties
Accessible surface: 453.686	Positive charged surface: 228.342	Negative charged surface: 220.582	Volume: 238.375
Hydrophobic surface: 349.062	Hydrophilic surface: 104.624

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.