MMsINC Database Search


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MMsINC code: MMs02003481

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O4S/c1-15-6-12-21(13-7-15)29(27,28)24-19-10-8-17(9-11-19)22(26)23-20-5-3-4-18(14-20)16(2)25/h3-14,24H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4717 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.8029	SlogP: 4.25072	Reactive groups: 0

Topological Properties
Globularity: 0.0660252	Sterimol/B1: 1.969	Sterimol/B2: 2.8837	Sterimol/B3: 4.90928
Sterimol/B4: 8.4534	Sterimol/L: 17.3585

Surface and Volume Properties
Accessible surface: 670.834	Positive charged surface: 352.982	Negative charged surface: 317.852	Volume: 372
Hydrophobic surface: 510.564	Hydrophilic surface: 160.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.