MMsINC Database Search


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MMsINC code: MMs03250102

Type: Neutral
Formula: C₁₅H₁₃NS₃

SMILES:

s1c2c(nc1SC(Sc1ccccc1)C)cccc2

InChI:

InChI=1/C15H13NS3/c1-11(17-12-7-3-2-4-8-12)18-15-16-13-9-5-6-10-14(13)19-15/h2-11H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7821 kcal/mol

Physical Properties
Molecular Weight: 303.474 g/mol	logS: -6.71681	SlogP: 5.5267	Reactive groups: 0

Topological Properties
Globularity: 0.0643471	Sterimol/B1: 2.19371	Sterimol/B2: 3.68848	Sterimol/B3: 4.05003
Sterimol/B4: 7.38496	Sterimol/L: 14.8267

Surface and Volume Properties
Accessible surface: 516.405	Positive charged surface: 256.013	Negative charged surface: 260.392	Volume: 278
Hydrophobic surface: 406.861	Hydrophilic surface: 109.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.