MMsINC Database Search


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MMsINC code: MMs01904483

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S(\C(=N\N=C\c1c2c(ccc1O)cccc2)\N)CC=C

InChI:

InChI=1/C15H15N3OS/c1-2-9-20-15(16)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6151 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -5.03101	SlogP: 3.1132	Reactive groups: 0

Topological Properties
Globularity: 0.0273696	Sterimol/B1: 2.213	Sterimol/B2: 3.59467	Sterimol/B3: 4.16812
Sterimol/B4: 6.00296	Sterimol/L: 16.8772

Surface and Volume Properties
Accessible surface: 533.452	Positive charged surface: 317.223	Negative charged surface: 206.532	Volume: 272.875
Hydrophobic surface: 332.661	Hydrophilic surface: 200.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.