MMsINC Database Search


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

MMsINC code: MMs03359562

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)Cc1ccccc1

InChI:

InChI=1/C10H13NO4S/c1-8(10(12)13)11-16(14,15)7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3901 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.7504	SlogP: -0.4892	Reactive groups: 0

Topological Properties
Globularity: 0.102645	Sterimol/B1: 2.16223	Sterimol/B2: 3.69317	Sterimol/B3: 3.88021
Sterimol/B4: 5.0487	Sterimol/L: 13.8398

Surface and Volume Properties
Accessible surface: 432.827	Positive charged surface: 210.227	Negative charged surface: 222.6	Volume: 211
Hydrophobic surface: 260.544	Hydrophilic surface: 172.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03359561
PUBCHEM-ZINC05722838