MMsINC Database Search


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MMsINC code: MMs02599673

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S\C(=N/N=C\c1cc(OCc2ccccc2)ccc1)\N

InChI:

InChI=1/C15H15N3OS/c16-15(20)18-17-10-13-7-4-8-14(9-13)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H3,16,18,20)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0116 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.83371	SlogP: 3.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0662464	Sterimol/B1: 3.58048	Sterimol/B2: 3.73846	Sterimol/B3: 4.81427
Sterimol/B4: 7.23518	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 542.834	Positive charged surface: 314.563	Negative charged surface: 228.271	Volume: 274.125
Hydrophobic surface: 378.943	Hydrophilic surface: 163.891

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.