MMsINC Database Search


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MMsINC code: MMs03058837

Type: Ionized
Formula: C₁₆H₂₁N₂S+

SMILES:

s1cccc1C([NH+]1CCNCC1)c1cc(ccc1)C

InChI:

InChI=1/C16H20N2S/c1-13-4-2-5-14(12-13)16(15-6-3-11-19-15)18-9-7-17-8-10-18/h2-6,11-12,16-17H,7-10H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4531 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -3.19621	SlogP: 1.72952	Reactive groups: 0

Topological Properties
Globularity: 0.212754	Sterimol/B1: 2.36165	Sterimol/B2: 4.47053	Sterimol/B3: 5.80037
Sterimol/B4: 7.55381	Sterimol/L: 13.2611

Surface and Volume Properties
Accessible surface: 514.628	Positive charged surface: 350.43	Negative charged surface: 164.198	Volume: 287.75
Hydrophobic surface: 474.011	Hydrophilic surface: 40.617

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:

MMs03058836
PUBCHEM-ZINC03726853