MMsINC Database Search


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MMsINC code: MMs03316654

Type: Neutral
Formula: C₂₂H₂₃NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccccc1C(C)(C)C

InChI:

InChI=1/C22H23NO3S/c1-14-19(21(24)25)27-20(23-14)16-11-9-15(10-12-16)13-26-18-8-6-5-7-17(18)22(2,3)4/h5-12H,13H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.002 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -6.90029	SlogP: 5.95962	Reactive groups: 0

Topological Properties
Globularity: 0.0708471	Sterimol/B1: 2.35353	Sterimol/B2: 4.72872	Sterimol/B3: 5.22297
Sterimol/B4: 6.06674	Sterimol/L: 19.3206

Surface and Volume Properties
Accessible surface: 652.534	Positive charged surface: 379.522	Negative charged surface: 273.012	Volume: 371.375
Hydrophobic surface: 494	Hydrophilic surface: 158.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03316655
PUBCHEM-ZINC05592521