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MMsINC code: MMs01302391

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(CCNC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C20H18N2O4S/c1-26-16-10-6-5-9-15(16)13-17-19(24)22(20(25)27-17)12-11-21-18(23)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7907 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.97552	SlogP: 3.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0272278	Sterimol/B1: 2.49773	Sterimol/B2: 3.18694	Sterimol/B3: 3.87226
Sterimol/B4: 7.83565	Sterimol/L: 20.7643

Surface and Volume Properties
Accessible surface: 643.497	Positive charged surface: 369.982	Negative charged surface: 273.515	Volume: 349.875
Hydrophobic surface: 493.879	Hydrophilic surface: 149.618

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.