MMsINC Database Search


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

MMsINC code: MMs01451559

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(C)c1ncccc1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C14H13NO5S/c1-18-14(17)11-6-5-9(20-11)8-19-13(16)10-4-3-7-15-12(10)21-2/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9183 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.89525	SlogP: 2.8065	Reactive groups: 0

Topological Properties
Globularity: 0.0755471	Sterimol/B1: 2.51337	Sterimol/B2: 3.56157	Sterimol/B3: 5.35746
Sterimol/B4: 5.60892	Sterimol/L: 17.0803

Surface and Volume Properties
Accessible surface: 557.883	Positive charged surface: 362.108	Negative charged surface: 195.774	Volume: 272
Hydrophobic surface: 424.499	Hydrophilic surface: 133.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.