MMsINC Database Search


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MMsINC code: MMs02854533

Type: Ionized
Formula: C₁₈H₂₂NO₂S+

SMILES:

S(Cc1ccccc1)c1ccccc1C(OCC[NH+](C)C)=O

InChI:

InChI=1/C18H21NO2S/c1-19(2)12-13-21-18(20)16-10-6-7-11-17(16)22-14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3042 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -4.42941	SlogP: 2.5466	Reactive groups: 0

Topological Properties
Globularity: 0.0834988	Sterimol/B1: 2.52675	Sterimol/B2: 2.70644	Sterimol/B3: 5.2603
Sterimol/B4: 8.91594	Sterimol/L: 16.2137

Surface and Volume Properties
Accessible surface: 611.466	Positive charged surface: 421.661	Negative charged surface: 189.805	Volume: 327.25
Hydrophobic surface: 506.45	Hydrophilic surface: 105.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02854532
PUBCHEM-ZINC02018906