MMsINC Database Search


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MMsINC code: MMs00654318

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1c(NC(=O)c2ccncc2)c(cc1C(C)c1ccccc1)C(OC)=O

InChI:

InChI=1/C20H18N2O3S/c1-13(14-6-4-3-5-7-14)17-12-16(20(24)25-2)19(26-17)22-18(23)15-8-10-21-11-9-15/h3-13H,1-2H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4202 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.60109	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.0953024	Sterimol/B1: 2.20079	Sterimol/B2: 5.6222	Sterimol/B3: 6.41605
Sterimol/B4: 7.72481	Sterimol/L: 16.0254

Surface and Volume Properties
Accessible surface: 626.91	Positive charged surface: 413.367	Negative charged surface: 213.543	Volume: 341.625
Hydrophobic surface: 526.096	Hydrophilic surface: 100.814

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.