MMsINC Database Search


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MMsINC code: MMs00094373

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S(C)c1nc(C)c(CC=C)c(n1)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H19N3OS/c1-5-6-14-11(2)17-16(21-4)19-15(14)18-12-7-9-13(20-3)10-8-12/h5,7-10H,1,6H2,2-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7814 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -5.36439	SlogP: 3.98759	Reactive groups: 0

Topological Properties
Globularity: 0.0690307	Sterimol/B1: 3.08586	Sterimol/B2: 3.96036	Sterimol/B3: 5.96498
Sterimol/B4: 6.8496	Sterimol/L: 15.0037

Surface and Volume Properties
Accessible surface: 564.224	Positive charged surface: 360.351	Negative charged surface: 203.873	Volume: 297.5
Hydrophobic surface: 446.639	Hydrophilic surface: 117.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.