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MMsINC code: MMs02011600

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S₂

SMILES:

S1\C(=C/c2ccc(OCC)cc2)\C(=O)N(CC(=O)Nc2ncccc2)C1=S

InChI:

InChI=1/C19H17N3O3S2/c1-2-25-14-8-6-13(7-9-14)11-15-18(24)22(19(26)27-15)12-17(23)21-16-5-3-4-10-20-16/h3-11H,2,12H2,1H3,(H,20,21,23)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.884 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -5.66509	SlogP: 3.3202	Reactive groups: 0

Topological Properties
Globularity: 0.0522111	Sterimol/B1: 2.93805	Sterimol/B2: 4.3204	Sterimol/B3: 5.06377
Sterimol/B4: 5.58925	Sterimol/L: 21.5418

Surface and Volume Properties
Accessible surface: 662.388	Positive charged surface: 370.925	Negative charged surface: 291.463	Volume: 356.875
Hydrophobic surface: 444.953	Hydrophilic surface: 217.435

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.