MMsINC Database Search


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MMsINC code: MMs00533346

Type: Neutral
Formula: C₂₁H₂₇NO₅S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1cc(OC)c(cc1C)C

InChI:

InChI=1/C21H27NO5S/c1-6-27-21(23)12-18(17-9-7-14(2)8-10-17)22-28(24,25)20-13-19(26-5)15(3)11-16(20)4/h7-11,13,18,22H,6,12H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5382 kcal/mol

Physical Properties
Molecular Weight: 405.515 g/mol	logS: -4.4533	SlogP: 3.68876	Reactive groups: 1

Topological Properties
Globularity: 0.178101	Sterimol/B1: 3.84518	Sterimol/B2: 5.73911	Sterimol/B3: 5.80599
Sterimol/B4: 6.38219	Sterimol/L: 17.1288

Surface and Volume Properties
Accessible surface: 643.926	Positive charged surface: 443.844	Negative charged surface: 200.083	Volume: 386.5
Hydrophobic surface: 528.585	Hydrophilic surface: 115.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.