MMsINC Database Search


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MMsINC code: MMs00797521

Type: Ionized
Formula: C₁₆H₂₅N₂O₂S+

SMILES:

S(Cc1ccccc1)CC(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C16H24N2O2S/c19-16(14-21-13-15-5-2-1-3-6-15)17-7-4-8-18-9-11-20-12-10-18/h1-3,5-6H,4,7-14H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7189 kcal/mol

Physical Properties
Molecular Weight: 309.454 g/mol	logS: -2.88964	SlogP: 0.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0745898	Sterimol/B1: 2.36459	Sterimol/B2: 3.31142	Sterimol/B3: 4.68751
Sterimol/B4: 7.16649	Sterimol/L: 17.1593

Surface and Volume Properties
Accessible surface: 615.248	Positive charged surface: 460.347	Negative charged surface: 154.901	Volume: 316.875
Hydrophobic surface: 497.509	Hydrophilic surface: 117.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00797520
CHEMBRIDGE-ZINC04840044