MMsINC Database Search


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MMsINC code: MMs02919847

Type: Ionized
Formula: C₁₉H₂₄N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCCc1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N3O4S/c23-22(24)18-10-4-5-11-19(18)27(25,26)21-15-13-20(14-16-21)12-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11H,6,9,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6788 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -4.14215	SlogP: 1.11677	Reactive groups: 0

Topological Properties
Globularity: 0.089607	Sterimol/B1: 3.23505	Sterimol/B2: 3.76683	Sterimol/B3: 4.73866
Sterimol/B4: 6.65405	Sterimol/L: 17.7719

Surface and Volume Properties
Accessible surface: 641.233	Positive charged surface: 372.81	Negative charged surface: 268.423	Volume: 363.75
Hydrophobic surface: 499.378	Hydrophilic surface: 141.855

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:

MMs02919846
PUBCHEM-ZINC02764899