MMsINC Database Search


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MMsINC code: MMs02050683

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2ccccc2OC)C(=O)C=1)c1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5054 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -6.08994	SlogP: 3.06732	Reactive groups: 1

Topological Properties
Globularity: 0.014877	Sterimol/B1: 3.55125	Sterimol/B2: 3.61102	Sterimol/B3: 3.72422
Sterimol/B4: 6.34885	Sterimol/L: 21.4076

Surface and Volume Properties
Accessible surface: 666.023	Positive charged surface: 405.845	Negative charged surface: 260.178	Volume: 342
Hydrophobic surface: 534.61	Hydrophilic surface: 131.413

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.