MMsINC Database Search


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MMsINC code: MMs00533683

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)NCCOc1ccccc1-c1ccccc1

InChI:

InChI=1/C23H23NO3S/c1-26-22-16-18(28-2)12-13-20(22)23(25)24-14-15-27-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.459 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -6.87389	SlogP: 4.8929	Reactive groups: 0

Topological Properties
Globularity: 0.178044	Sterimol/B1: 3.14382	Sterimol/B2: 3.38976	Sterimol/B3: 6.7783
Sterimol/B4: 7.27891	Sterimol/L: 16.3716

Surface and Volume Properties
Accessible surface: 685.118	Positive charged surface: 420.464	Negative charged surface: 259.183	Volume: 386.375
Hydrophobic surface: 605.897	Hydrophilic surface: 79.221

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.