MMsINC Database Search


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MMsINC code: MMs02800285

Type: Neutral
Formula: C₁₅H₁₈N₂S

SMILES:

S(C)c1nc(nc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C15H18N2S/c1-18-15-12-9-5-6-10-13(12)16-14(17-15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1425 kcal/mol

Physical Properties
Molecular Weight: 258.389 g/mol	logS: -5.30653	SlogP: 4.3994	Reactive groups: 0

Topological Properties
Globularity: 0.090668	Sterimol/B1: 2.57253	Sterimol/B2: 3.62412	Sterimol/B3: 3.62434
Sterimol/B4: 8.28114	Sterimol/L: 14.2518

Surface and Volume Properties
Accessible surface: 476.713	Positive charged surface: 304.009	Negative charged surface: 167.508	Volume: 260.5
Hydrophobic surface: 414.931	Hydrophilic surface: 61.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.