MMsINC Database Search


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MMsINC code: MMs01548415

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1cccc1/C(=N\OCC(=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/h2-13H,14-15H2,1H3,(H,26,27)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.126 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.35911	SlogP: 4.6867	Reactive groups: 0

Topological Properties
Globularity: 0.120001	Sterimol/B1: 3.13931	Sterimol/B2: 3.37147	Sterimol/B3: 5.45105
Sterimol/B4: 9.07142	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 659.735	Positive charged surface: 372.863	Negative charged surface: 286.872	Volume: 379.875
Hydrophobic surface: 568.495	Hydrophilic surface: 91.24

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.