MMsINC Database Search


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MMsINC code: MMs01208849

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1c(cccc1NC(=O)CC)C

InChI:

InChI=1/C19H20N2O4S/c1-4-17(22)20-14-8-6-7-12(3)18(14)19-21-15-11-13(26(23,24)5-2)9-10-16(15)25-19/h6-11H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8232 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -6.05359	SlogP: 3.94532	Reactive groups: 0

Topological Properties
Globularity: 0.0535159	Sterimol/B1: 2.5474	Sterimol/B2: 3.59006	Sterimol/B3: 3.79562
Sterimol/B4: 10.1766	Sterimol/L: 16.4478

Surface and Volume Properties
Accessible surface: 634.549	Positive charged surface: 372.669	Negative charged surface: 261.88	Volume: 340.125
Hydrophobic surface: 475.839	Hydrophilic surface: 158.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.