MMsINC Database Search


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

MMsINC code: MMs00082469

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S1CC(NC1c1cc(OC)ccc1OC)C(=O)[O-]

InChI:

InChI=1/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/p-1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2456 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.50388	SlogP: 0.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0794086	Sterimol/B1: 2.5358	Sterimol/B2: 3.65867	Sterimol/B3: 4.07347
Sterimol/B4: 8.33591	Sterimol/L: 13.4578

Surface and Volume Properties
Accessible surface: 477.508	Positive charged surface: 322.579	Negative charged surface: 154.93	Volume: 242.5
Hydrophobic surface: 331.406	Hydrophilic surface: 146.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00082468
ASINEX-ZINC00146774