MMsINC Database Search


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

MMsINC code: MMs03058823

Type: Ionized
Formula: C₁₇H₂₃N₂S+

SMILES:

s1cc(cc1C([NH+]1CCNCC1)c1ccccc1C)C

InChI:

InChI=1/C17H22N2S/c1-13-11-16(20-12-13)17(19-9-7-18-8-10-19)15-6-4-3-5-14(15)2/h3-6,11-12,17-18H,7-10H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7531 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -3.35668	SlogP: 2.03794	Reactive groups: 0

Topological Properties
Globularity: 0.277286	Sterimol/B1: 2.02878	Sterimol/B2: 4.31355	Sterimol/B3: 6.63398
Sterimol/B4: 8.09937	Sterimol/L: 13.144

Surface and Volume Properties
Accessible surface: 528.332	Positive charged surface: 360.181	Negative charged surface: 168.151	Volume: 304.375
Hydrophobic surface: 488.418	Hydrophilic surface: 39.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs03058822
PUBCHEM-ZINC03726834