MMsINC Database Search


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MMsINC code: MMs02248168

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(c3c(cc2)cccc3)cc1)c1ccc(N)cc1

InChI:

InChI=1/C20H16N2O2S/c21-16-7-10-18(11-8-16)25(23,24)22-17-9-12-20-15(13-17)6-5-14-3-1-2-4-19(14)20/h1-13,22H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.821 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.52336	SlogP: 4.376	Reactive groups: 0

Topological Properties
Globularity: 0.167331	Sterimol/B1: 3.53827	Sterimol/B2: 4.15606	Sterimol/B3: 5.33167
Sterimol/B4: 6.06356	Sterimol/L: 15.1084

Surface and Volume Properties
Accessible surface: 569.936	Positive charged surface: 288.53	Negative charged surface: 260.647	Volume: 317.125
Hydrophobic surface: 427.705	Hydrophilic surface: 142.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.