MMsINC Database Search


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MMsINC code: MMs02050691

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2ccccc2OCC)C(=O)C=1)c1ncccn1

InChI:

InChI=1/C19H16N2O5S/c1-2-24-16-7-4-3-6-14(16)18(23)26-17-11-25-13(10-15(17)22)12-27-19-20-8-5-9-21-19/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1103 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -6.10376	SlogP: 3.149	Reactive groups: 1

Topological Properties
Globularity: 0.0242768	Sterimol/B1: 2.30301	Sterimol/B2: 3.65794	Sterimol/B3: 3.74138
Sterimol/B4: 8.7197	Sterimol/L: 20.4438

Surface and Volume Properties
Accessible surface: 664.551	Positive charged surface: 401.449	Negative charged surface: 263.103	Volume: 342.5
Hydrophobic surface: 511.424	Hydrophilic surface: 153.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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.