MMsINC Database Search


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MMsINC code: MMs02712332

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C16H19N3O2S/c1-10-7-11(2)17-15(8-10)19-16(22)18-12-5-6-13(20-3)14(9-12)21-4/h5-9H,1-4H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.612 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.40988	SlogP: 3.52454	Reactive groups: 0

Topological Properties
Globularity: 0.0393033	Sterimol/B1: 2.68929	Sterimol/B2: 3.6174	Sterimol/B3: 3.70229
Sterimol/B4: 6.13145	Sterimol/L: 16.9576

Surface and Volume Properties
Accessible surface: 574.46	Positive charged surface: 415.335	Negative charged surface: 159.125	Volume: 303.125
Hydrophobic surface: 471.894	Hydrophilic surface: 102.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.