MMsINC Database Search


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MMsINC code: MMs01466968

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C23H24N2O4S/c1-16-9-12-19(15-17(16)2)24-23(26)18-10-13-20(14-11-18)30(27,28)25(3)21-7-5-6-8-22(21)29-4/h5-15H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.573 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -6.09051	SlogP: 4.38944	Reactive groups: 0

Topological Properties
Globularity: 0.0558723	Sterimol/B1: 3.10945	Sterimol/B2: 4.51606	Sterimol/B3: 5.02048
Sterimol/B4: 5.23015	Sterimol/L: 19.9415

Surface and Volume Properties
Accessible surface: 681.847	Positive charged surface: 411.382	Negative charged surface: 270.465	Volume: 400.5
Hydrophobic surface: 591.296	Hydrophilic surface: 90.551

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.