MMsINC Database Search


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MMsINC code: MMs02777759

Type: Neutral
Formula: C₂₃H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1ccccc1CC)c1ccc
cc1

InChI:

InChI=1/C23H23N3O6S/c1-3-17-9-7-8-12-21(17)25(33(30,31)19-10-5-4-6-11-19)16-23(27)24-20-15-18(26(28)29)13-14-22(20)32-2/h4-15H,3,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.241 kcal/mol

Physical Properties
Molecular Weight: 469.518 g/mol	logS: -6.63503	SlogP: 3.99977	Reactive groups: 0

Topological Properties
Globularity: 0.243328	Sterimol/B1: 4.02799	Sterimol/B2: 4.51562	Sterimol/B3: 6.56987
Sterimol/B4: 8.25404	Sterimol/L: 15.4529

Surface and Volume Properties
Accessible surface: 712.24	Positive charged surface: 391.213	Negative charged surface: 321.026	Volume: 415.75
Hydrophobic surface: 538.712	Hydrophilic surface: 173.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.