MMsINC Database Search


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MMsINC code: MMs02590541

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S\C(=N/N=C/c1cc(OCc2ccc(cc2)C)ccc1)\N

InChI:

InChI=1/C16H17N3OS/c1-12-5-7-13(8-6-12)11-20-15-4-2-3-14(9-15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3356 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -5.30763	SlogP: 3.41882	Reactive groups: 0

Topological Properties
Globularity: 0.0272686	Sterimol/B1: 2.73008	Sterimol/B2: 3.61727	Sterimol/B3: 3.61834
Sterimol/B4: 6.2585	Sterimol/L: 19.9404

Surface and Volume Properties
Accessible surface: 590.675	Positive charged surface: 347.515	Negative charged surface: 243.161	Volume: 292.875
Hydrophobic surface: 420.058	Hydrophilic surface: 170.617

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.