MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01687022

Type: Neutral
Formula: C₁₄H₁₃NO₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1O)C)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H13NO6S/c1-8-2-4-11(13(17)6-8)15-22(20,21)9-3-5-12(16)10(7-9)14(18)19/h2-7,15-17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5056 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -2.76614	SlogP: 1.90522	Reactive groups: 0

Topological Properties
Globularity: 0.217032	Sterimol/B1: 3.11894	Sterimol/B2: 3.64918	Sterimol/B3: 5.08259
Sterimol/B4: 6.95189	Sterimol/L: 12.7939

Surface and Volume Properties
Accessible surface: 500.662	Positive charged surface: 282.296	Negative charged surface: 218.367	Volume: 266.25
Hydrophobic surface: 252.956	Hydrophilic surface: 247.706

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs01687023
ENAMINE-ZINC06623370