MMsINC Database Search


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MMsINC code: MMs00018046

Type: Neutral
Formula: C₁₃H₂₃NO₆S

SMILES:

S1(=O)(=O)CCC(CC1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C13H23NO6S/c1-13(2,3)20-12(17)14-10(11(15)16)8-9-4-6-21(18,19)7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.65 kcal/mol

Physical Properties
Molecular Weight: 321.394 g/mol	logS: -1.75905	SlogP: 1.1792	Reactive groups: 0

Topological Properties
Globularity: 0.119949	Sterimol/B1: 2.83168	Sterimol/B2: 3.64026	Sterimol/B3: 4.49573
Sterimol/B4: 7.97958	Sterimol/L: 14.0433

Surface and Volume Properties
Accessible surface: 543.087	Positive charged surface: 334.618	Negative charged surface: 208.469	Volume: 288.5
Hydrophobic surface: 300.498	Hydrophilic surface: 242.589

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00018047
ACROSORGANICS-ZINC04284380