MMsINC Database Search


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MMsINC code: MMs00875933

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C18H18N2O4S/c1-3-24-16-9-10-17(15-8-5-11-19-18(15)16)25(21,22)20-13-6-4-7-14(12-13)23-2/h4-12,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3988 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.06323	SlogP: 3.4429	Reactive groups: 0

Topological Properties
Globularity: 0.274508	Sterimol/B1: 2.29669	Sterimol/B2: 4.71023	Sterimol/B3: 5.20353
Sterimol/B4: 8.12219	Sterimol/L: 14.3417

Surface and Volume Properties
Accessible surface: 588.587	Positive charged surface: 387.426	Negative charged surface: 198.646	Volume: 323.125
Hydrophobic surface: 457.632	Hydrophilic surface: 130.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.