MMsINC Database Search


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MMsINC code: MMs00466888

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C19H16N2O4S/c22-17(20-8-11-5-6-15-16(7-11)25-10-24-15)14-9-26-19-13-4-2-1-3-12(13)18(23)21(14)19/h1-7,14,19H,8-10H2,(H,20,22)/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3432 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -4.46444	SlogP: 2.6634	Reactive groups: 0

Topological Properties
Globularity: 0.0347158	Sterimol/B1: 3.12819	Sterimol/B2: 3.37366	Sterimol/B3: 4.44454
Sterimol/B4: 5.22527	Sterimol/L: 19.5232

Surface and Volume Properties
Accessible surface: 602.087	Positive charged surface: 355.106	Negative charged surface: 246.981	Volume: 323.875
Hydrophobic surface: 423.302	Hydrophilic surface: 178.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.