MMsINC Database Search


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MMsINC code: MMs00607400

Type: Neutral
Formula: C₁₅H₁₂N₂OS₂

SMILES:

s1c2c(nc1C(=S)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C15H12N2OS2/c1-18-11-8-6-10(7-9-11)16-14(19)15-17-12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.551 kcal/mol

Physical Properties
Molecular Weight: 300.406 g/mol	logS: -5.15714	SlogP: 4.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0147851	Sterimol/B1: 2.77753	Sterimol/B2: 3.11215	Sterimol/B3: 3.6689
Sterimol/B4: 4.50147	Sterimol/L: 18.2884

Surface and Volume Properties
Accessible surface: 524.149	Positive charged surface: 284.81	Negative charged surface: 239.338	Volume: 270.75
Hydrophobic surface: 419.388	Hydrophilic surface: 104.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.