MMsINC Database Search


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MMsINC code: MMs02586434

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1cccc1C(Nc1ccc(cc1)C(OCC)=O)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C23H20N2O3S/c1-2-28-23(27)16-7-10-17(11-8-16)25-21(19-6-4-14-29-19)18-12-9-15-5-3-13-24-20(15)22(18)26/h3-14,21,25-26H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.816 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.45934	SlogP: 5.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0985535	Sterimol/B1: 2.8733	Sterimol/B2: 4.73116	Sterimol/B3: 5.75984
Sterimol/B4: 6.59563	Sterimol/L: 20.1571

Surface and Volume Properties
Accessible surface: 673.942	Positive charged surface: 395.296	Negative charged surface: 273.643	Volume: 381.375
Hydrophobic surface: 560.533	Hydrophilic surface: 113.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.