MMsINC Database Search


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MMsINC code: MMs03109954

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1cccc1CNc1nc(ncc1)-c1ccccc1OC

InChI:

InChI=1/C16H15N3OS/c1-20-14-7-3-2-6-13(14)16-17-9-8-15(19-16)18-11-12-5-4-10-21-12/h2-10H,11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.174 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.70607	SlogP: 4.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0219842	Sterimol/B1: 3.29947	Sterimol/B2: 3.38851	Sterimol/B3: 3.91258
Sterimol/B4: 7.06013	Sterimol/L: 16.4486

Surface and Volume Properties
Accessible surface: 554.867	Positive charged surface: 349.912	Negative charged surface: 198.977	Volume: 282.75
Hydrophobic surface: 503.112	Hydrophilic surface: 51.755

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.