MMsINC Database Search


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MMsINC code: MMs00169837

Type: Neutral
Formula: C₁₈H₁₆N₂O₆S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O6S/c1-2-26-18(23)12-7-3-5-9-14(12)19-16(21)11-20-17(22)13-8-4-6-10-15(13)27(20,24)25/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3142 kcal/mol

Physical Properties
Molecular Weight: 388.4 g/mol	logS: -4.53184	SlogP: 1.6465	Reactive groups: 0

Topological Properties
Globularity: 0.0615881	Sterimol/B1: 2.48648	Sterimol/B2: 3.43833	Sterimol/B3: 5.0999
Sterimol/B4: 8.10072	Sterimol/L: 18.7105

Surface and Volume Properties
Accessible surface: 627.954	Positive charged surface: 346.004	Negative charged surface: 281.949	Volume: 329.5
Hydrophobic surface: 446.78	Hydrophilic surface: 181.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.