MMsINC Database Search


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MMsINC code: MMs01721777

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

s1cccc1CCNC(=O)COC(=O)c1cc(nc2c1cccc2)-c1occc1

InChI:

InChI=1/C22H18N2O4S/c25-21(23-10-9-15-5-4-12-29-15)14-28-22(26)17-13-19(20-8-3-11-27-20)24-18-7-2-1-6-16(17)18/h1-8,11-13H,9-10,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5728 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -6.12639	SlogP: 4.07197	Reactive groups: 0

Topological Properties
Globularity: 0.012338	Sterimol/B1: 2.56367	Sterimol/B2: 3.37348	Sterimol/B3: 3.85373
Sterimol/B4: 10.7248	Sterimol/L: 20.1206

Surface and Volume Properties
Accessible surface: 707.442	Positive charged surface: 378.954	Negative charged surface: 322.952	Volume: 373.625
Hydrophobic surface: 597.898	Hydrophilic surface: 109.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.