MMsINC Database Search


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MMsINC code: MMs00806907

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1OC)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C20H15N3O2S/c1-25-18-9-8-13(11-16(18)23-20(24)19-7-4-10-26-19)17-12-21-14-5-2-3-6-15(14)22-17/h2-12H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.881 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -4.9063	SlogP: 4.6192	Reactive groups: 0

Topological Properties
Globularity: 0.00989181	Sterimol/B1: 2.01675	Sterimol/B2: 2.50047	Sterimol/B3: 3.02804
Sterimol/B4: 10.6599	Sterimol/L: 17.1667

Surface and Volume Properties
Accessible surface: 609.378	Positive charged surface: 342.141	Negative charged surface: 261.702	Volume: 331.375
Hydrophobic surface: 526.33	Hydrophilic surface: 83.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.