MMsINC Database Search


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MMsINC code: MMs02309068

Type: Neutral
Formula: C₂₂H₁₇N₃O₆S₂

SMILES:

S(CC(=O)c1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([N+](
=O)[O-])cc1

InChI:

InChI=1/C22H17N3O6S2/c26-21(13-32-19-9-5-17(6-10-19)24(28)29)15-1-3-16(4-2-15)23-22(27)14-33-20-11-7-18(8-12-20)25(30)31/h1-12H,13-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.092 kcal/mol

Physical Properties
Molecular Weight: 483.525 g/mol	logS: -9.10382	SlogP: 5.2088	Reactive groups: 0

Topological Properties
Globularity: 0.00661817	Sterimol/B1: 2.12333	Sterimol/B2: 2.63043	Sterimol/B3: 3.57999
Sterimol/B4: 7.44616	Sterimol/L: 26.9351

Surface and Volume Properties
Accessible surface: 754.418	Positive charged surface: 305.326	Negative charged surface: 449.092	Volume: 410.75
Hydrophobic surface: 451.561	Hydrophilic surface: 302.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.