MMsINC Database Search


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MMsINC code: MMs01981901

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C22H21NO5S/c1-4-28-22(25)19-18(14-8-6-5-7-9-14)13-29-21(19)23-20(24)15-10-16(26-2)12-17(11-15)27-3/h5-13H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.853 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -6.55596	SlogP: 4.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0362524	Sterimol/B1: 2.08802	Sterimol/B2: 2.54228	Sterimol/B3: 5.24184
Sterimol/B4: 9.09261	Sterimol/L: 19.565

Surface and Volume Properties
Accessible surface: 696.836	Positive charged surface: 434.764	Negative charged surface: 262.072	Volume: 379.625
Hydrophobic surface: 596.207	Hydrophilic surface: 100.629

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.