MMsINC Database Search


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MMsINC code: MMs03033834

Type: Neutral
Formula: C₁₃H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NC(C(=O)NCC(OC)=O)CO)c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O6S/c1-9-3-5-10(6-4-9)22(19,20)15-11(8-16)13(18)14-7-12(17)21-2/h3-6,11,15-16H,7-8H2,1-2H3,(H,14,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8373 kcal/mol

Physical Properties
Molecular Weight: 330.361 g/mol	logS: -2.07498	SlogP: -1.07658	Reactive groups: 1

Topological Properties
Globularity: 0.0985868	Sterimol/B1: 2.05287	Sterimol/B2: 3.3879	Sterimol/B3: 3.9328
Sterimol/B4: 8.82753	Sterimol/L: 15.4366

Surface and Volume Properties
Accessible surface: 576.086	Positive charged surface: 366.296	Negative charged surface: 209.79	Volume: 287.125
Hydrophobic surface: 370.802	Hydrophilic surface: 205.284

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: no related molecules available.