MMsINC Database Search


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MMsINC code: MMs00997128

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1c(cc(NC(=O)Nc2ccc(OC)cc2)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c1-3-27-20(24)19-17(13-18(28-19)14-7-5-4-6-8-14)23-21(25)22-15-9-11-16(26-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7908 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -6.21322	SlogP: 5.2444	Reactive groups: 0

Topological Properties
Globularity: 0.0142402	Sterimol/B1: 2.49734	Sterimol/B2: 2.7365	Sterimol/B3: 3.09166
Sterimol/B4: 11.9111	Sterimol/L: 18.8484

Surface and Volume Properties
Accessible surface: 684.345	Positive charged surface: 418.748	Negative charged surface: 265.597	Volume: 366.25
Hydrophobic surface: 570.867	Hydrophilic surface: 113.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.