MMsINC Database Search


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MMsINC code: MMs03895644

Type: Ionized
Formula: C₁₉H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCC=C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H23N3O3S/c1-2-9-20-19(23)15-21-10-12-22(13-11-21)26(24,25)18-8-7-16-5-3-4-6-17(16)14-18/h2-8,14H,1,9-13,15H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8003 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -3.86746	SlogP: 0.0312	Reactive groups: 0

Topological Properties
Globularity: 0.0853286	Sterimol/B1: 3.5016	Sterimol/B2: 3.78403	Sterimol/B3: 4.49554
Sterimol/B4: 6.65892	Sterimol/L: 19.7166

Surface and Volume Properties
Accessible surface: 652.128	Positive charged surface: 402.569	Negative charged surface: 238.076	Volume: 361
Hydrophobic surface: 465.776	Hydrophilic surface: 186.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03895643
PUBCHEM-ZINC06904862