MMsINC Database Search


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MMsINC code: MMs02193051

Type: Ionized
Formula: C₂₂H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H20N2O5S/c1-14-6-5-7-17(12-14)24-30(28,29)20-13-16(11-10-15(20)2)21(25)23-19-9-4-3-8-18(19)22(26)27/h3-13,24H,1-2H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6031 kcal/mol

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -5.88095	SlogP: 2.72004	Reactive groups: 0

Topological Properties
Globularity: 0.109541	Sterimol/B1: 2.20766	Sterimol/B2: 3.53271	Sterimol/B3: 7.42915
Sterimol/B4: 7.44525	Sterimol/L: 16.806

Surface and Volume Properties
Accessible surface: 653.823	Positive charged surface: 331.006	Negative charged surface: 322.817	Volume: 382.125
Hydrophobic surface: 476.7	Hydrophilic surface: 177.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs02193050
NANOSIN-ZINC00754690