MMsINC Database Search


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MMsINC code: MMs00661937

Type: Neutral
Formula: C₂₄H₂₁NO₄S

SMILES:

S(CC(Oc1cc2c(n(Cc3occc3)c(C)c2C(=O)C)cc1)=O)c1ccccc1

InChI:

InChI=1/C24H21NO4S/c1-16-24(17(2)26)21-13-18(29-23(27)15-30-20-8-4-3-5-9-20)10-11-22(21)25(16)14-19-7-6-12-28-19/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.622 kcal/mol

Physical Properties
Molecular Weight: 419.501 g/mol	logS: -6.87582	SlogP: 5.75772	Reactive groups: 0

Topological Properties
Globularity: 0.0496707	Sterimol/B1: 2.81644	Sterimol/B2: 3.7757	Sterimol/B3: 4.68886
Sterimol/B4: 7.15009	Sterimol/L: 21.0715

Surface and Volume Properties
Accessible surface: 714.923	Positive charged surface: 360.214	Negative charged surface: 349.743	Volume: 397.375
Hydrophobic surface: 592.614	Hydrophilic surface: 122.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.