MMsINC Database Search


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MMsINC code: MMs03033617

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

s1c2c(nc1-c1ccc(N(CC)CC)cc1O)cccc2

InChI:

InChI=1/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6998 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.97553	SlogP: 4.5151	Reactive groups: 0

Topological Properties
Globularity: 0.0303054	Sterimol/B1: 2.1446	Sterimol/B2: 2.43603	Sterimol/B3: 4.23435
Sterimol/B4: 6.3734	Sterimol/L: 16.1564

Surface and Volume Properties
Accessible surface: 535.03	Positive charged surface: 333.247	Negative charged surface: 201.783	Volume: 295.125
Hydrophobic surface: 419.085	Hydrophilic surface: 115.945

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.