MMsINC Database Search


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MMsINC code: MMs01139996

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)Nc1ccc(cc1)C)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C23H20N2O2S/c1-15-9-11-19(12-10-15)24-22(26)18-7-4-6-17(13-18)14-28-23-25-21-16(2)5-3-8-20(21)27-23/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)=85.5892 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -8.01031	SlogP: 6.25564	Reactive groups: 0

Topological Properties
Globularity: 0.0329834	Sterimol/B1: 2.48133	Sterimol/B2: 4.19371	Sterimol/B3: 4.32977
Sterimol/B4: 8.60442	Sterimol/L: 21.6556

Surface and Volume Properties
Accessible surface: 697.961	Positive charged surface: 391.755	Negative charged surface: 306.206	Volume: 374.625
Hydrophobic surface: 582.898	Hydrophilic surface: 115.063

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.