MMsINC Database Search


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

MMsINC code: MMs00573519

Type: Ionized
Formula: C₁₁H₁₂NO₄S₂-

SMILES:

S1CC(NC1c1ccc(S(=O)(=O)C)cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO4S2/c1-18(15,16)8-4-2-7(3-5-8)10-12-9(6-17-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2948 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -2.54381	SlogP: -0.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0834339	Sterimol/B1: 3.12978	Sterimol/B2: 3.27026	Sterimol/B3: 4.54196
Sterimol/B4: 4.81491	Sterimol/L: 14.8507

Surface and Volume Properties
Accessible surface: 473.727	Positive charged surface: 224.09	Negative charged surface: 249.637	Volume: 235.125
Hydrophobic surface: 260.251	Hydrophilic surface: 213.476

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:

MMs00573518
CHEMBLOCK-ZINC04721905