MMsINC Database Search


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MMsINC code: MMs01213710

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S₂

SMILES:

s1c(nnc1SCC(=O)c1ccc(cc1)C)NC(=O)c1ccccc1OC

InChI:

InChI=1/C19H17N3O3S2/c1-12-7-9-13(10-8-12)15(23)11-26-19-22-21-18(27-19)20-17(24)14-5-3-4-6-16(14)25-2/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)=101.273 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -7.53977	SlogP: 4.08242	Reactive groups: 0

Topological Properties
Globularity: 0.00296733	Sterimol/B1: 2.38636	Sterimol/B2: 2.51251	Sterimol/B3: 3.40503
Sterimol/B4: 7.67422	Sterimol/L: 21.7187

Surface and Volume Properties
Accessible surface: 672.404	Positive charged surface: 363.837	Negative charged surface: 308.567	Volume: 356.125
Hydrophobic surface: 514.853	Hydrophilic surface: 157.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.