MMsINC Database Search


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MMsINC code: MMs02295700

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

s1c2c(cc1C1(NC(=O)CN)CCCCC1)cccc2

InChI:

InChI=1/C16H20N2OS/c17-11-15(19)18-16(8-4-1-5-9-16)14-10-12-6-2-3-7-13(12)20-14/h2-3,6-7,10H,1,4-5,8-9,11,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.621 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -4.34686	SlogP: 3.4471	Reactive groups: 0

Topological Properties
Globularity: 0.134063	Sterimol/B1: 3.10545	Sterimol/B2: 4.09419	Sterimol/B3: 4.32137
Sterimol/B4: 6.40296	Sterimol/L: 14.009

Surface and Volume Properties
Accessible surface: 512.461	Positive charged surface: 337.844	Negative charged surface: 169.688	Volume: 283.375
Hydrophobic surface: 427.151	Hydrophilic surface: 85.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02295701
NCID-ZINC01657623