MMsINC Database Search


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MMsINC code: MMs03575860

Type: Ionized
Formula: C₁₃H₁₀NO₅S-

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)/p-1/b10-6+/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2507 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.20622	SlogP: 0.5669	Reactive groups: 0

Topological Properties
Globularity: 0.109547	Sterimol/B1: 2.31478	Sterimol/B2: 3.21573	Sterimol/B3: 5.31787
Sterimol/B4: 5.34138	Sterimol/L: 13.9235

Surface and Volume Properties
Accessible surface: 482.689	Positive charged surface: 225.983	Negative charged surface: 256.706	Volume: 244.5
Hydrophobic surface: 234.824	Hydrophilic surface: 247.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03575859
PUBCHEM-ZINC06166646