MMsINC Database Search


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MMsINC code: MMs00195478

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SC1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C19H16N2O3S2/c1-2-24-13-8-9-14-15(10-13)25-19(20-14)26-16-11-17(22)21(18(16)23)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1199 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -6.37923	SlogP: 4.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0516147	Sterimol/B1: 3.38732	Sterimol/B2: 3.89413	Sterimol/B3: 4.36681
Sterimol/B4: 6.67036	Sterimol/L: 17.4173

Surface and Volume Properties
Accessible surface: 634.963	Positive charged surface: 342.276	Negative charged surface: 292.687	Volume: 340.75
Hydrophobic surface: 496.127	Hydrophilic surface: 138.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.