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MMsINC code: MMs00400072

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(C(=O)C)C(=O)C)c(O)c2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO5S/c1-13-8-10-16(11-9-13)29(27,28)23-20-12-19(21(14(2)24)15(3)25)22(26)18-7-5-4-6-17(18)20/h4-12,21,23,26H,1-3H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6966 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -5.62358	SlogP: 3.91622	Reactive groups: 0

Topological Properties
Globularity: 0.211525	Sterimol/B1: 2.43012	Sterimol/B2: 3.52474	Sterimol/B3: 7.50628
Sterimol/B4: 7.59872	Sterimol/L: 15.3634

Surface and Volume Properties
Accessible surface: 625.064	Positive charged surface: 349.705	Negative charged surface: 269.62	Volume: 374.375
Hydrophobic surface: 473.127	Hydrophilic surface: 151.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00400073
ASINEX-ZINC04903892