MMsINC Database Search


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MMsINC code: MMs02162574

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

s1cccc1\C=C\C(=O)Nc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H18N2O4S/c21-17(6-4-14-2-1-11-25-14)19-13-3-5-16(15(12-13)18(22)23)20-7-9-24-10-8-20/h1-6,11-12H,7-10H2,(H,19,21)(H,22,23)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.863 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.85565	SlogP: 2.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0350749	Sterimol/B1: 3.61825	Sterimol/B2: 3.73145	Sterimol/B3: 4.70809
Sterimol/B4: 4.96599	Sterimol/L: 19.213

Surface and Volume Properties
Accessible surface: 603.365	Positive charged surface: 367.685	Negative charged surface: 235.68	Volume: 323.25
Hydrophobic surface: 452.424	Hydrophilic surface: 150.941

Pharmacophoric Properties
Hydrogen bond donors: 3	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.