MMsINC Database Search


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MMsINC code: MMs00744181

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)c1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C21H19NO4S/c1-3-26-21(24)17-13-18(14-8-5-4-6-9-14)27-20(17)22-19(23)15-10-7-11-16(12-15)25-2/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)=92.453 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.47438	SlogP: 4.8527	Reactive groups: 0

Topological Properties
Globularity: 0.00490276	Sterimol/B1: 2.37744	Sterimol/B2: 2.38098	Sterimol/B3: 2.55453
Sterimol/B4: 12.0487	Sterimol/L: 18.7987

Surface and Volume Properties
Accessible surface: 671.326	Positive charged surface: 399.671	Negative charged surface: 271.655	Volume: 355.875
Hydrophobic surface: 576.582	Hydrophilic surface: 94.744

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.