MMsINC Database Search


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MMsINC code: MMs01031992

Type: Ionized
Formula: C₁₉H₂₃N₂O₂S+

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CC[NH+](CC1)CC)cccc3C

InChI:

InChI=1/C19H22N2O2S/c1-3-20-7-9-21(10-8-20)19(22)16-11-14-12-23-15-6-4-5-13(2)17(15)18(14)24-16/h4-6,11H,3,7-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7662 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.62312	SlogP: 2.24292	Reactive groups: 0

Topological Properties
Globularity: 0.0604191	Sterimol/B1: 3.01029	Sterimol/B2: 4.16706	Sterimol/B3: 4.56779
Sterimol/B4: 5.98226	Sterimol/L: 18.1973

Surface and Volume Properties
Accessible surface: 592.064	Positive charged surface: 414.431	Negative charged surface: 177.632	Volume: 337.5
Hydrophobic surface: 488.541	Hydrophilic surface: 103.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01031991
CHEMDIV-ZINC06804800