MMsINC Database Search


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MMsINC code: MMs01512574

Type: Ionized
Formula: C₁₉H₂₃N₄O₅S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C)c1ccccc1[N+](=O)[
O-]

InChI:

InChI=1/C19H22N4O5S/c1-15-6-8-16(9-7-15)20-19(24)14-21-10-12-22(13-11-21)29(27,28)18-5-3-2-4-17(18)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)=84.2034 kcal/mol

Physical Properties
Molecular Weight: 419.482 g/mol	logS: -4.58136	SlogP: 0.43112	Reactive groups: 0

Topological Properties
Globularity: 0.0497023	Sterimol/B1: 3.65858	Sterimol/B2: 3.78259	Sterimol/B3: 4.69909
Sterimol/B4: 6.4005	Sterimol/L: 19.9423

Surface and Volume Properties
Accessible surface: 666.391	Positive charged surface: 377.65	Negative charged surface: 288.742	Volume: 375.25
Hydrophobic surface: 487.457	Hydrophilic surface: 178.934

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:

MMs01512573
ENAMINE-ZINC03567959