MMsINC Database Search


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MMsINC code: MMs00433918

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S1\C(\NC(=O)C1Cc1ccc(OC)cc1)=N/N=C/c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-23-15-9-7-13(8-10-15)11-16-17(22)20-18(24-16)21-19-12-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,20,21,22)/b19-12+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.909 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.32876	SlogP: 2.85937	Reactive groups: 0

Topological Properties
Globularity: 0.012444	Sterimol/B1: 2.06362	Sterimol/B2: 2.84818	Sterimol/B3: 3.106
Sterimol/B4: 7.41657	Sterimol/L: 20.3591

Surface and Volume Properties
Accessible surface: 614.739	Positive charged surface: 368.482	Negative charged surface: 246.257	Volume: 318.625
Hydrophobic surface: 461.791	Hydrophilic surface: 152.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.