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MMsINC code: MMs03183936

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1cccc1C(OC(C(=O)NCCc1ccccc1)c1ncccc1)=O

InChI:

InChI=1/C20H18N2O3S/c23-19(22-13-11-15-7-2-1-3-8-15)18(16-9-4-5-12-21-16)25-20(24)17-10-6-14-26-17/h1-10,12,14,18H,11,13H2,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4926 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.2379	SlogP: 3.49557	Reactive groups: 0

Topological Properties
Globularity: 0.0499644	Sterimol/B1: 3.07105	Sterimol/B2: 3.54781	Sterimol/B3: 4.19734
Sterimol/B4: 8.04827	Sterimol/L: 18.9892

Surface and Volume Properties
Accessible surface: 652.512	Positive charged surface: 348.774	Negative charged surface: 303.738	Volume: 342.75
Hydrophobic surface: 576.367	Hydrophilic surface: 76.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.