MMsINC Database Search


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MMsINC code: MMs01248232

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1cccc1C(NOCC(=O)N(Cc1ccccc1)c1ccccc1C(O)=O)=C

InChI:

InChI=1/C22H20N2O4S/c1-16(20-12-7-13-29-20)23-28-15-21(25)24(14-17-8-3-2-4-9-17)19-11-6-5-10-18(19)22(26)27/h2-13,23H,1,14-15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.121 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.19456	SlogP: 4.438	Reactive groups: 1

Topological Properties
Globularity: 0.109328	Sterimol/B1: 3.2684	Sterimol/B2: 3.63173	Sterimol/B3: 5.46351
Sterimol/B4: 8.66285	Sterimol/L: 17.6534

Surface and Volume Properties
Accessible surface: 658.49	Positive charged surface: 352.961	Negative charged surface: 305.528	Volume: 378.375
Hydrophobic surface: 529.759	Hydrophilic surface: 128.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.