MMsINC Database Search


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MMsINC code: MMs00971656

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

s1c-2c(cc1C(=O)Nc1cc3OCCOc3cc1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C22H18N2O4S/c1-2-24-16-6-4-3-5-14(16)20-15(22(24)26)12-19(29-20)21(25)23-13-7-8-17-18(11-13)28-10-9-27-17/h3-8,11-12H,2,9-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.228 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -6.35203	SlogP: 4.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0189486	Sterimol/B1: 2.10025	Sterimol/B2: 2.29441	Sterimol/B3: 4.09171
Sterimol/B4: 7.80709	Sterimol/L: 19.7287

Surface and Volume Properties
Accessible surface: 645.92	Positive charged surface: 387.986	Negative charged surface: 257.934	Volume: 366
Hydrophobic surface: 530.276	Hydrophilic surface: 115.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.