MMsINC Database Search


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MMsINC code: MMs01353502

Type: Neutral
Formula: C₁₉H₁₄N₂O₅S₃

SMILES:

s1c2c(nc1COC(=O)c1cc(NS(=O)(=O)c3sccc3)ccc1O)cccc2

InChI:

InChI=1/C19H14N2O5S3/c22-15-8-7-12(21-29(24,25)18-6-3-9-27-18)10-13(15)19(23)26-11-17-20-14-4-1-2-5-16(14)28-17/h1-10,21-22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5898 kcal/mol

Physical Properties
Molecular Weight: 446.528 g/mol	logS: -5.31634	SlogP: 4.4876	Reactive groups: 0

Topological Properties
Globularity: 0.116898	Sterimol/B1: 3.3919	Sterimol/B2: 5.01704	Sterimol/B3: 5.56318
Sterimol/B4: 6.87078	Sterimol/L: 16.1528

Surface and Volume Properties
Accessible surface: 683.655	Positive charged surface: 325.888	Negative charged surface: 357.767	Volume: 365.125
Hydrophobic surface: 495.751	Hydrophilic surface: 187.904

Pharmacophoric Properties
Hydrogen bond donors: 2	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.