MMsINC Database Search


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MMsINC code: MMs00539048

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

s1cccc1C(=O)NC(CC(OCC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H21NO4S/c1-3-22-14-9-7-13(8-10-14)15(12-17(20)23-4-2)19-18(21)16-6-5-11-24-16/h5-11,15H,3-4,12H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8185 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -4.10047	SlogP: 3.6666	Reactive groups: 1

Topological Properties
Globularity: 0.0848976	Sterimol/B1: 2.17322	Sterimol/B2: 3.19167	Sterimol/B3: 4.18384
Sterimol/B4: 11.6033	Sterimol/L: 16.9227

Surface and Volume Properties
Accessible surface: 640.522	Positive charged surface: 381.054	Negative charged surface: 259.468	Volume: 330.625
Hydrophobic surface: 526.463	Hydrophilic surface: 114.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.