MMsINC Database Search


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MMsINC code: MMs01425658

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C22H20N2O4S/c25-20(13-16-7-2-1-3-8-16)24-19-11-5-4-10-18(19)22(27)28-15-21(26)23-14-17-9-6-12-29-17/h1-12H,13-15H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4858 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.54521	SlogP: 3.66887	Reactive groups: 0

Topological Properties
Globularity: 0.0271198	Sterimol/B1: 2.81425	Sterimol/B2: 3.23707	Sterimol/B3: 4.1029
Sterimol/B4: 8.9624	Sterimol/L: 21.6366

Surface and Volume Properties
Accessible surface: 721.045	Positive charged surface: 409.702	Negative charged surface: 311.342	Volume: 377.5
Hydrophobic surface: 605.79	Hydrophilic surface: 115.255

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.