MMsINC Database Search


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MMsINC code: MMs00196444

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)c1ccccc1

InChI:

InChI=1/C21H19NO4S/c1-3-26-21(24)18-17(14-9-11-16(25-2)12-10-14)13-27-20(18)22-19(23)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.821 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.50558	SlogP: 4.8527	Reactive groups: 0

Topological Properties
Globularity: 0.051451	Sterimol/B1: 2.12706	Sterimol/B2: 2.52503	Sterimol/B3: 5.0099
Sterimol/B4: 9.08299	Sterimol/L: 19.2105

Surface and Volume Properties
Accessible surface: 653.925	Positive charged surface: 381	Negative charged surface: 272.925	Volume: 357.375
Hydrophobic surface: 561.657	Hydrophilic surface: 92.268

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.