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MMsINC code: MMs00434424

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1\C(=C\C=C\c2ccc(OC)cc2)\C(=O)N(CC(=O)N2CCCC2)C1=O

InChI:

InChI=1/C19H20N2O4S/c1-25-15-9-7-14(8-10-15)5-4-6-16-18(23)21(19(24)26-16)13-17(22)20-11-2-3-12-20/h4-10H,2-3,11-13H2,1H3/b5-4+,16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5286 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.47328	SlogP: 2.9101	Reactive groups: 0

Topological Properties
Globularity: 0.0368668	Sterimol/B1: 2.30201	Sterimol/B2: 2.85466	Sterimol/B3: 3.88569
Sterimol/B4: 10.3823	Sterimol/L: 17.3691

Surface and Volume Properties
Accessible surface: 653.285	Positive charged surface: 402.321	Negative charged surface: 250.964	Volume: 344.25
Hydrophobic surface: 499.229	Hydrophilic surface: 154.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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.