MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01643497

Type: Neutral
Formula: C₁₉H₂₂N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)N)c1ccc(cc1C)
C

InChI:

InChI=1/C19H22N4O5S/c1-13-3-6-18(14(2)11-13)29(27,28)22-9-7-21(8-10-22)16-5-4-15(19(20)24)12-17(16)23(25)26/h3-6,11-12H,7-10H2,1-2H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.085 kcal/mol

Physical Properties
Molecular Weight: 418.474 g/mol	logS: -4.84577	SlogP: 1.82144	Reactive groups: 0

Topological Properties
Globularity: 0.119628	Sterimol/B1: 2.0855	Sterimol/B2: 3.35968	Sterimol/B3: 4.81482
Sterimol/B4: 8.57805	Sterimol/L: 15.6574

Surface and Volume Properties
Accessible surface: 612.247	Positive charged surface: 335.829	Negative charged surface: 276.418	Volume: 363
Hydrophobic surface: 382.594	Hydrophilic surface: 229.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.