MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01035692

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

s1c(ccc1C(=O)NCCN1CCCC1)-c1ccccc1

InChI:

InChI=1/C17H20N2OS/c20-17(18-10-13-19-11-4-5-12-19)16-9-8-15(21-16)14-6-2-1-3-7-14/h1-3,6-9H,4-5,10-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7262 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.18313	SlogP: 3.2407	Reactive groups: 0

Topological Properties
Globularity: 0.017331	Sterimol/B1: 3.05383	Sterimol/B2: 3.23474	Sterimol/B3: 3.4373
Sterimol/B4: 6.58079	Sterimol/L: 18.6826

Surface and Volume Properties
Accessible surface: 576.371	Positive charged surface: 357.636	Negative charged surface: 218.735	Volume: 300.25
Hydrophobic surface: 526.51	Hydrophilic surface: 49.861

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01035693
CHEMDIV-ZINC06808203