MMsINC Database Search


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MMsINC code: MMs00564039

Type: Ionized
Formula: C₁₁H₁₂NO₅S-

SMILES:

S1(=O)(=O)CC(Nc2cc(ccc2)C(=O)[O-])C(O)C1

InChI:

InChI=1/C11H13NO5S/c13-10-6-18(16,17)5-9(10)12-8-3-1-2-7(4-8)11(14)15/h1-4,9-10,12-13H,5-6H2,(H,14,15)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8093 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -1.46866	SlogP: -1.3801	Reactive groups: 0

Topological Properties
Globularity: 0.114556	Sterimol/B1: 2.51153	Sterimol/B2: 2.72726	Sterimol/B3: 5.06394
Sterimol/B4: 5.86847	Sterimol/L: 13.5764

Surface and Volume Properties
Accessible surface: 446.057	Positive charged surface: 210.798	Negative charged surface: 235.259	Volume: 224.875
Hydrophobic surface: 222.852	Hydrophilic surface: 223.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00564038
CHEMBLOCK-ZINC04623824