MMsINC Database Search


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MMsINC code: MMs00560577

Type: Neutral
Formula: C₂₁H₂₇NO₆S

SMILES:

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

InChI:

InChI=1/C21H27NO6S/c1-6-28-21(23)13-18(16-7-9-17(26-4)10-8-16)22-29(24,25)20-12-14(2)19(27-5)11-15(20)3/h7-12,18,22H,6,13H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1623 kcal/mol

Physical Properties
Molecular Weight: 421.514 g/mol	logS: -4.02976	SlogP: 3.38894	Reactive groups: 1

Topological Properties
Globularity: 0.13963	Sterimol/B1: 1.97547	Sterimol/B2: 3.17264	Sterimol/B3: 5.82781
Sterimol/B4: 10.7155	Sterimol/L: 18.6397

Surface and Volume Properties
Accessible surface: 680.08	Positive charged surface: 473.665	Negative charged surface: 206.415	Volume: 393.375
Hydrophobic surface: 566.461	Hydrophilic surface: 113.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.