MMsINC Database Search


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MMsINC code: MMs01213052

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S₂

SMILES:

s1c(nnc1SCC(=O)c1cc(OC)ccc1)NC(=O)c1ccccc1OC

InChI:

InChI=1/C19H17N3O4S2/c1-25-13-7-5-6-12(10-13)15(23)11-27-19-22-21-18(28-19)20-17(24)14-8-3-4-9-16(14)26-2/h3-10H,11H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.186 kcal/mol

Physical Properties
Molecular Weight: 415.494 g/mol	logS: -7.11623	SlogP: 3.7826	Reactive groups: 0

Topological Properties
Globularity: 0.00265535	Sterimol/B1: 2.37737	Sterimol/B2: 2.37833	Sterimol/B3: 4.73113
Sterimol/B4: 6.25323	Sterimol/L: 23.3999

Surface and Volume Properties
Accessible surface: 688.349	Positive charged surface: 401.394	Negative charged surface: 286.955	Volume: 365.875
Hydrophobic surface: 518.655	Hydrophilic surface: 169.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.