MMsINC Database Search


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MMsINC code: MMs03002197

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S₂

SMILES:

s1c2c(nc1SCC(=O)Nc1ccccc1O)cccc2

InChI:

InChI=1/C15H12N2O2S2/c18-12-7-3-1-5-10(12)16-14(19)9-20-15-17-11-6-2-4-8-13(11)21-15/h1-8,18H,9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4986 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -5.32761	SlogP: 3.7327	Reactive groups: 0

Topological Properties
Globularity: 0.0101265	Sterimol/B1: 2.37581	Sterimol/B2: 2.84701	Sterimol/B3: 3.51757
Sterimol/B4: 4.60888	Sterimol/L: 18.7251

Surface and Volume Properties
Accessible surface: 548.724	Positive charged surface: 282.998	Negative charged surface: 265.725	Volume: 277.625
Hydrophobic surface: 391.548	Hydrophilic surface: 157.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.