MMsINC Database Search


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MMsINC code: MMs03010982

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cc(nc1-c1ccccc1)COC(=O)c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C23H20N2O2S/c1-16-13-21(17(2)25(16)20-11-7-4-8-12-20)23(26)27-14-19-15-28-22(24-19)18-9-5-3-6-10-18/h3-13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.297 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.03059	SlogP: 5.84104	Reactive groups: 0

Topological Properties
Globularity: 0.0149409	Sterimol/B1: 2.1683	Sterimol/B2: 3.08175	Sterimol/B3: 3.59288
Sterimol/B4: 6.96769	Sterimol/L: 22.6055

Surface and Volume Properties
Accessible surface: 680.624	Positive charged surface: 369.763	Negative charged surface: 310.861	Volume: 378.25
Hydrophobic surface: 619.3	Hydrophilic surface: 61.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.