MMsINC Database Search


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MMsINC code: MMs00190463

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C20H18N2O3S/c1-3-25-20(24)17-16(14-8-6-13(2)7-9-14)12-26-19(17)22-18(23)15-5-4-10-21-11-15/h4-12H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3418 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.67098	SlogP: 4.54752	Reactive groups: 0

Topological Properties
Globularity: 0.0458203	Sterimol/B1: 2.14922	Sterimol/B2: 2.51481	Sterimol/B3: 4.85809
Sterimol/B4: 9.10001	Sterimol/L: 18.3903

Surface and Volume Properties
Accessible surface: 632.258	Positive charged surface: 374.608	Negative charged surface: 257.65	Volume: 342.625
Hydrophobic surface: 536.075	Hydrophilic surface: 96.183

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.