MMsINC Database Search


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MMsINC code: MMs00014822

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9508 kcal/mol

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

Topological Properties
Globularity: 0.122918	Sterimol/B1: 3.45455	Sterimol/B2: 3.90114	Sterimol/B3: 5.75039
Sterimol/B4: 5.96481	Sterimol/L: 13.9676

Surface and Volume Properties
Accessible surface: 543.662	Positive charged surface: 333.043	Negative charged surface: 210.62	Volume: 287.625
Hydrophobic surface: 299.807	Hydrophilic surface: 243.855

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

MMs00014823
ACROSORGANICS-ZINC02583462