MMsINC Database Search


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MMsINC code: MMs02569555

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1c(C)c(C)c(C(=O)Nc2cc(ccc2)C(OC)=O)c1NC(=O)c1ccccc1

InChI:

InChI=1/C22H20N2O4S/c1-13-14(2)29-21(24-19(25)15-8-5-4-6-9-15)18(13)20(26)23-17-11-7-10-16(12-17)22(27)28-3/h4-12H,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.978 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -6.14546	SlogP: 4.65614	Reactive groups: 0

Topological Properties
Globularity: 0.0756444	Sterimol/B1: 3.50448	Sterimol/B2: 4.17761	Sterimol/B3: 4.31855
Sterimol/B4: 10.4756	Sterimol/L: 18.284

Surface and Volume Properties
Accessible surface: 690.623	Positive charged surface: 397.749	Negative charged surface: 292.874	Volume: 377.125
Hydrophobic surface: 582.375	Hydrophilic surface: 108.248

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.