MMsINC Database Search


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MMsINC code: MMs00173707

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1c(cccc1C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.167 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.76564	SlogP: 5.45574	Reactive groups: 0

Topological Properties
Globularity: 0.0889984	Sterimol/B1: 3.07162	Sterimol/B2: 3.54341	Sterimol/B3: 4.55731
Sterimol/B4: 9.21721	Sterimol/L: 16.4606

Surface and Volume Properties
Accessible surface: 642.007	Positive charged surface: 333.743	Negative charged surface: 302.214	Volume: 368.375
Hydrophobic surface: 578.686	Hydrophilic surface: 63.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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.