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MMsINC code: MMs00786534

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S₂

SMILES:

s1cc(nc1NC(=O)CSc1oc2c(n1)cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C19H15N3O3S2/c1-24-13-8-6-12(7-9-13)15-10-26-18(20-15)22-17(23)11-27-19-21-14-4-2-3-5-16(14)25-19/h2-10H,11H2,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2206 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -7.55139	SlogP: 4.6907	Reactive groups: 0

Topological Properties
Globularity: 0.00182959	Sterimol/B1: 2.37471	Sterimol/B2: 2.3772	Sterimol/B3: 3.51566
Sterimol/B4: 5.691	Sterimol/L: 23.9368

Surface and Volume Properties
Accessible surface: 676.26	Positive charged surface: 380.449	Negative charged surface: 295.811	Volume: 349.875
Hydrophobic surface: 513.591	Hydrophilic surface: 162.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.