MMsINC Database Search


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MMsINC code: MMs01093595

Type: Neutral
Formula: C₂₃H₁₈N₂O₂S

SMILES:

S(c1cc(C(=O)Nc2ccccc2)c(O)c2c1cccc2)c1ccc(N)cc1

InChI:

InChI=1/C23H18N2O2S/c24-15-10-12-17(13-11-15)28-21-14-20(22(26)19-9-5-4-8-18(19)21)23(27)25-16-6-2-1-3-7-16/h1-14,26H,24H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.012 kcal/mol

Physical Properties
Molecular Weight: 386.475 g/mol	logS: -7.43694	SlogP: 5.5311	Reactive groups: 0

Topological Properties
Globularity: 0.056991	Sterimol/B1: 3.11308	Sterimol/B2: 3.39145	Sterimol/B3: 3.91621
Sterimol/B4: 9.12241	Sterimol/L: 15.8479

Surface and Volume Properties
Accessible surface: 620.167	Positive charged surface: 344.486	Negative charged surface: 267.03	Volume: 364.75
Hydrophobic surface: 474.366	Hydrophilic surface: 145.801

Pharmacophoric Properties
Hydrogen bond donors: 3	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.