MMsINC Database Search


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

MMsINC code: MMs01392614

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C13H18N2O5S/c1-13(2,3)15-21(19,20)10-6-4-9(5-7-10)12(18)14-8-11(16)17/h4-7,15H,8H2,1-3H3,(H,14,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8802 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -2.60691	SlogP: -0.7569	Reactive groups: 0

Topological Properties
Globularity: 0.10383	Sterimol/B1: 3.12251	Sterimol/B2: 3.81392	Sterimol/B3: 4.41704
Sterimol/B4: 5.5931	Sterimol/L: 16.2465

Surface and Volume Properties
Accessible surface: 528.235	Positive charged surface: 286.082	Negative charged surface: 242.153	Volume: 278
Hydrophobic surface: 275.779	Hydrophilic surface: 252.456

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

Parent related molecule:

MMs01392613
ENAMINE-ZINC03355866