MMsINC Database Search


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MMsINC code: MMs02779020

Type: Neutral
Formula: C₂₃H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1ccc(cc1)CC)c1c
cccc1

InChI:

InChI=1/C23H23N3O6S/c1-3-17-9-11-18(12-10-17)25(33(30,31)20-7-5-4-6-8-20)16-23(27)24-21-15-19(26(28)29)13-14-22(21)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)=134.157 kcal/mol

Physical Properties
Molecular Weight: 469.518 g/mol	logS: -6.94848	SlogP: 3.99977	Reactive groups: 0

Topological Properties
Globularity: 0.156848	Sterimol/B1: 2.43412	Sterimol/B2: 5.04902	Sterimol/B3: 6.10639
Sterimol/B4: 11.4832	Sterimol/L: 15.9847

Surface and Volume Properties
Accessible surface: 739.536	Positive charged surface: 419.273	Negative charged surface: 320.262	Volume: 419.875
Hydrophobic surface: 555.014	Hydrophilic surface: 184.522

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.