MMsINC Database Search


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MMsINC code: MMs01035616

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

s1c(cc(NC(=O)Nc2cc(ccc2)C(=O)C)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C21H18N2O4S/c1-13(24)15-9-6-10-16(11-15)22-21(26)23-17-12-18(14-7-4-3-5-8-14)28-19(17)20(25)27-2/h3-12H,1-2H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8529 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -6.1479	SlogP: 5.0483	Reactive groups: 0

Topological Properties
Globularity: 0.0242618	Sterimol/B1: 2.47568	Sterimol/B2: 3.89527	Sterimol/B3: 5.83698
Sterimol/B4: 8.54176	Sterimol/L: 15.9326

Surface and Volume Properties
Accessible surface: 670.249	Positive charged surface: 379.539	Negative charged surface: 290.709	Volume: 359.75
Hydrophobic surface: 545.286	Hydrophilic surface: 124.963

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.