MMsINC Database Search


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MMsINC code: MMs00864461

Type: Neutral
Formula: C₂₃H₁₉NO₃S

SMILES:

S(=O)(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H19NO3S/c25-28(26,23-15-10-19-8-4-5-9-20(19)16-23)24-21-11-13-22(14-12-21)27-17-18-6-2-1-3-7-18/h1-16,24H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8088 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.74288	SlogP: 5.486	Reactive groups: 0

Topological Properties
Globularity: 0.0647656	Sterimol/B1: 3.85072	Sterimol/B2: 4.02549	Sterimol/B3: 4.22005
Sterimol/B4: 7.15652	Sterimol/L: 18.1705

Surface and Volume Properties
Accessible surface: 655.771	Positive charged surface: 341.952	Negative charged surface: 302.442	Volume: 365.875
Hydrophobic surface: 565.471	Hydrophilic surface: 90.3

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.