MMsINC Database Search


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MMsINC code: MMs02197960

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

S(CCN1CCOCC1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C15H19N3OS/c1-2-4-13(5-3-1)14-12-16-15(17-14)20-11-8-18-6-9-19-10-7-18/h1-5,12H,6-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6558 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -4.19679	SlogP: 2.501	Reactive groups: 0

Topological Properties
Globularity: 0.0290202	Sterimol/B1: 2.59184	Sterimol/B2: 2.86353	Sterimol/B3: 3.4972
Sterimol/B4: 7.81172	Sterimol/L: 16.7074

Surface and Volume Properties
Accessible surface: 552.87	Positive charged surface: 381.052	Negative charged surface: 171.818	Volume: 284.75
Hydrophobic surface: 436.848	Hydrophilic surface: 116.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02197961
NANOSIN-ZINC01513891