MMsINC Database Search


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MMsINC code: MMs01627515

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1Oc2c(OC1)cccc2)c1ccccc1

InChI:

InChI=1/C19H20N2O5S/c22-19(18-14-25-16-8-4-5-9-17(16)26-18)20-10-12-21(13-11-20)27(23,24)15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.897 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.5578	SlogP: 1.3595	Reactive groups: 0

Topological Properties
Globularity: 0.0774809	Sterimol/B1: 3.04766	Sterimol/B2: 3.14131	Sterimol/B3: 5.47671
Sterimol/B4: 6.42312	Sterimol/L: 18.279

Surface and Volume Properties
Accessible surface: 615.033	Positive charged surface: 362.769	Negative charged surface: 252.263	Volume: 341.25
Hydrophobic surface: 512.466	Hydrophilic surface: 102.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.