MMsINC Database Search


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MMsINC code: MMs01493970

Type: Neutral
Formula: C₁₆H₂₁NO₇S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2cc(OC)c(C)c(OC)c2)CC1

InChI:

InChI=1/C16H21NO7S/c1-10-13(22-2)6-11(7-14(10)23-3)16(19)24-8-15(18)17-12-4-5-25(20,21)9-12/h6-7,12H,4-5,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0254 kcal/mol

Physical Properties
Molecular Weight: 371.41 g/mol	logS: -2.66219	SlogP: 0.47232	Reactive groups: 0

Topological Properties
Globularity: 0.0264371	Sterimol/B1: 3.48886	Sterimol/B2: 3.73605	Sterimol/B3: 4.57518
Sterimol/B4: 6.20589	Sterimol/L: 18.0955

Surface and Volume Properties
Accessible surface: 634.792	Positive charged surface: 442.097	Negative charged surface: 192.695	Volume: 325.375
Hydrophobic surface: 470.699	Hydrophilic surface: 164.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.