MMsINC Database Search


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MMsINC code: MMs00230593

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO4S/c1-4-27-22(25)19-18(15-9-11-17(26-3)12-10-15)13-28-21(19)23-20(24)16-7-5-14(2)6-8-16/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)=105.478 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.9795	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.043552	Sterimol/B1: 2.10689	Sterimol/B2: 2.53502	Sterimol/B3: 5.18729
Sterimol/B4: 9.05704	Sterimol/L: 20.3098

Surface and Volume Properties
Accessible surface: 681.998	Positive charged surface: 402.873	Negative charged surface: 279.126	Volume: 371.625
Hydrophobic surface: 591.691	Hydrophilic surface: 90.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.