MMsINC Database Search


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MMsINC code: MMs00292031

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3154 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.55459	SlogP: 0.14302	Reactive groups: 0

Topological Properties
Globularity: 0.201269	Sterimol/B1: 2.83773	Sterimol/B2: 3.66733	Sterimol/B3: 5.38947
Sterimol/B4: 5.71251	Sterimol/L: 12.2119

Surface and Volume Properties
Accessible surface: 448.859	Positive charged surface: 245.867	Negative charged surface: 202.992	Volume: 237.25
Hydrophobic surface: 305.594	Hydrophilic surface: 143.265

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:

MMs00292030
ASINEX-ZINC03888191