MMsINC Database Search


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MMsINC code: MMs00083608

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4483 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.33751	SlogP: 0.14562	Reactive groups: 0

Topological Properties
Globularity: 0.281654	Sterimol/B1: 3.6712	Sterimol/B2: 3.67272	Sterimol/B3: 4.30356
Sterimol/B4: 6.10614	Sterimol/L: 11.6889

Surface and Volume Properties
Accessible surface: 462.813	Positive charged surface: 265.389	Negative charged surface: 197.425	Volume: 253.375
Hydrophobic surface: 317.792	Hydrophilic surface: 145.021

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:

MMs00083607
ASINEX-ZINC00169239