MMsINC Database Search


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MMsINC code: MMs00161321

Type: Neutral
Formula: C₂₄H₂₁NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8067 kcal/mol

Physical Properties
Molecular Weight: 419.501 g/mol	logS: -7.61622	SlogP: 5.28117	Reactive groups: 0

Topological Properties
Globularity: 0.131266	Sterimol/B1: 4.08726	Sterimol/B2: 4.25653	Sterimol/B3: 4.50969
Sterimol/B4: 7.95409	Sterimol/L: 15.6675

Surface and Volume Properties
Accessible surface: 649.555	Positive charged surface: 359.299	Negative charged surface: 279.912	Volume: 387.125
Hydrophobic surface: 467.471	Hydrophilic surface: 182.084

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.