MMsINC Database Search


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MMsINC code: MMs01273314

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H15NO4S/c14-12(15)10-6-2-3-7-11(10)18(16,17)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6096 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.28244	SlogP: 0.2247	Reactive groups: 0

Topological Properties
Globularity: 0.170031	Sterimol/B1: 2.45489	Sterimol/B2: 3.52351	Sterimol/B3: 5.56669
Sterimol/B4: 5.66724	Sterimol/L: 11.966

Surface and Volume Properties
Accessible surface: 439.921	Positive charged surface: 240.969	Negative charged surface: 198.952	Volume: 236.5
Hydrophobic surface: 315.535	Hydrophilic surface: 124.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01273313
ENAMINE-ZINC02647737