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MMsINC code: MMs01307962

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(OC)cc2)\C(=O)N=C1NCc1ccccc1

InChI:

InChI=1/C22H18N2O3S/c1-26-17-9-7-16(8-10-17)19-12-11-18(27-19)13-20-21(25)24-22(28-20)23-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24,25)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7322 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -7.15046	SlogP: 4.9817	Reactive groups: 0

Topological Properties
Globularity: 0.0192803	Sterimol/B1: 2.4772	Sterimol/B2: 3.5615	Sterimol/B3: 3.71253
Sterimol/B4: 9.35622	Sterimol/L: 20.9594

Surface and Volume Properties
Accessible surface: 672.46	Positive charged surface: 398.068	Negative charged surface: 274.392	Volume: 366.25
Hydrophobic surface: 549.552	Hydrophilic surface: 122.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.