MMsINC Database Search


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MMsINC code: MMs01405783

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)N1CCOCC1

InChI:

InChI=1/C18H20N2O5S/c21-18(20-9-12-24-13-10-20)8-5-15-3-6-17(7-4-15)26(22,23)19-14-16-2-1-11-25-16/h1-8,11,19H,9-10,12-14H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.237 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.57977	SlogP: 1.8965	Reactive groups: 0

Topological Properties
Globularity: 0.0579596	Sterimol/B1: 2.097	Sterimol/B2: 2.36543	Sterimol/B3: 5.76548
Sterimol/B4: 7.57359	Sterimol/L: 19.287

Surface and Volume Properties
Accessible surface: 641.283	Positive charged surface: 371.39	Negative charged surface: 269.893	Volume: 335.875
Hydrophobic surface: 494.245	Hydrophilic surface: 147.038

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.