MMsINC Database Search


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MMsINC code: MMs00590371

Type: Neutral
Formula: C₁₅H₁₄N₂S₂

SMILES:

s1cc(c2c1ncnc2SC(C)C)-c1ccccc1

InChI:

InChI=1/C15H14N2S2/c1-10(2)19-15-13-12(11-6-4-3-5-7-11)8-18-14(13)16-9-17-15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4292 kcal/mol

Physical Properties
Molecular Weight: 286.423 g/mol	logS: -6.96613	SlogP: 4.8588	Reactive groups: 0

Topological Properties
Globularity: 0.0974878	Sterimol/B1: 2.35963	Sterimol/B2: 2.45822	Sterimol/B3: 3.79176
Sterimol/B4: 8.8512	Sterimol/L: 11.7418

Surface and Volume Properties
Accessible surface: 479.958	Positive charged surface: 273.473	Negative charged surface: 201.762	Volume: 267.75
Hydrophobic surface: 373.627	Hydrophilic surface: 106.331

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.