MMsINC Database Search


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MMsINC code: MMs02981999

Type: Neutral
Formula: C₁₃H₁₉NO₅S

SMILES:

S(=O)(=O)(NC(C(C)C)CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H19NO5S/c1-9(2)12(8-13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8557 kcal/mol

Physical Properties
Molecular Weight: 301.363 g/mol	logS: -1.88175	SlogP: 1.4728	Reactive groups: 0

Topological Properties
Globularity: 0.235411	Sterimol/B1: 2.12883	Sterimol/B2: 4.42404	Sterimol/B3: 5.31706
Sterimol/B4: 6.69143	Sterimol/L: 13.5678

Surface and Volume Properties
Accessible surface: 496.128	Positive charged surface: 331.638	Negative charged surface: 164.491	Volume: 268.125
Hydrophobic surface: 318.313	Hydrophilic surface: 177.815

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

MMs02982000
PUBCHEM-ZINC03025639