MMsINC Database Search


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MMsINC code: MMs01727448

Type: Neutral
Formula: C₁₂H₂₁NO₈S

SMILES:

S(OCC12OC(OC1C1OC(OC1CO2)(C)C)(C)C)(=O)(=O)N

InChI:

InChI=1/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6098 kcal/mol

Physical Properties
Molecular Weight: 339.365 g/mol	logS: -2.67863	SlogP: -0.3954	Reactive groups: 0

Topological Properties
Globularity: 0.16159	Sterimol/B1: 3.55124	Sterimol/B2: 4.45799	Sterimol/B3: 5.32261
Sterimol/B4: 5.62314	Sterimol/L: 13.5984

Surface and Volume Properties
Accessible surface: 536.611	Positive charged surface: 330.409	Negative charged surface: 206.202	Volume: 281.25
Hydrophobic surface: 267.42	Hydrophilic surface: 269.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.