MMsINC Database Search


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MMsINC code: MMs00365990

Type: Ionized
Formula: C₁₉H₂₃N₄O₅S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)
C)cc1

InChI:

InChI=1/C19H22N4O5S/c1-15(24)20-17-4-8-19(9-5-17)29(27,28)22-12-10-21(11-13-22)14-16-2-6-18(7-3-16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2072 kcal/mol

Physical Properties
Molecular Weight: 419.482 g/mol	logS: -4.08836	SlogP: 0.909	Reactive groups: 0

Topological Properties
Globularity: 0.0940976	Sterimol/B1: 3.31991	Sterimol/B2: 3.38185	Sterimol/B3: 4.88703
Sterimol/B4: 9.368	Sterimol/L: 17.7734

Surface and Volume Properties
Accessible surface: 666.524	Positive charged surface: 373.307	Negative charged surface: 293.217	Volume: 378.125
Hydrophobic surface: 447.442	Hydrophilic surface: 219.082

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

search links for this molecule:

Parent related molecule:

MMs00365989
ASINEX-ZINC04724724