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MMsINC code: MMs02585391

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S₂

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(CCC(=O)Nc2ncccc2)C1=S

InChI:

InChI=1/C19H17N3O3S2/c1-25-14-7-3-2-6-13(14)12-15-18(24)22(19(26)27-15)11-9-17(23)21-16-8-4-5-10-20-16/h2-8,10,12H,9,11H2,1H3,(H,20,21,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7498 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -5.2198	SlogP: 3.3202	Reactive groups: 0

Topological Properties
Globularity: 0.0258973	Sterimol/B1: 2.50214	Sterimol/B2: 3.35413	Sterimol/B3: 3.68785
Sterimol/B4: 8.93707	Sterimol/L: 20.6105

Surface and Volume Properties
Accessible surface: 659.172	Positive charged surface: 387.077	Negative charged surface: 272.095	Volume: 355.75
Hydrophobic surface: 467.004	Hydrophilic surface: 192.168

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.