MMsINC Database Search


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MMsINC code: MMs03109916

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cccc1CNc1nc(ncc1)-c1ccccc1C

InChI:

InChI=1/C16H15N3S/c1-12-5-2-3-7-14(12)16-17-9-8-15(19-16)18-11-13-6-4-10-20-13/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)=44.0349 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -5.12961	SlogP: 4.39202	Reactive groups: 0

Topological Properties
Globularity: 0.0665495	Sterimol/B1: 2.25469	Sterimol/B2: 2.48019	Sterimol/B3: 4.67655
Sterimol/B4: 7.09541	Sterimol/L: 16.0674

Surface and Volume Properties
Accessible surface: 532.839	Positive charged surface: 296.885	Negative charged surface: 230.836	Volume: 272.75
Hydrophobic surface: 488.578	Hydrophilic surface: 44.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.