MMsINC Database Search


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MMsINC code: MMs03575772

Type: Neutral
Formula: C₁₃H₁₁NO₅S

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(C(C(O)=O)C)C1=O

InChI:

InChI=1/C13H11NO5S/c1-7(12(17)18)14-11(16)10(20-13(14)19)6-8-2-4-9(15)5-3-8/h2-7,15H,1H3,(H,17,18)/b10-6+/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3338 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.94577	SlogP: 1.9016	Reactive groups: 0

Topological Properties
Globularity: 0.093145	Sterimol/B1: 2.30239	Sterimol/B2: 2.81484	Sterimol/B3: 4.85592
Sterimol/B4: 6.12985	Sterimol/L: 13.4834

Surface and Volume Properties
Accessible surface: 481.692	Positive charged surface: 251.288	Negative charged surface: 230.404	Volume: 245.375
Hydrophobic surface: 235.052	Hydrophilic surface: 246.64

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

MMs03575773
PUBCHEM-ZINC06166288