MMsINC Database Search


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MMsINC code: MMs02783518

Type: Ionized
Formula: C₁₉H₂₄N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccc(cc1)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N3O4S/c1-2-16-7-9-17(10-8-16)15-20-11-13-21(14-12-20)27(25,26)19-6-4-3-5-18(19)22(23)24/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5439 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -4.86805	SlogP: 1.51297	Reactive groups: 0

Topological Properties
Globularity: 0.0906425	Sterimol/B1: 3.48439	Sterimol/B2: 4.2273	Sterimol/B3: 5.02109
Sterimol/B4: 6.06689	Sterimol/L: 18.0606

Surface and Volume Properties
Accessible surface: 629.463	Positive charged surface: 373.895	Negative charged surface: 255.569	Volume: 364.875
Hydrophobic surface: 471.191	Hydrophilic surface: 158.272

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:

MMs02783517
PUBCHEM-ZINC01175657