MMsINC Database Search


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MMsINC code: MMs02294037

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])CCCC

InChI:

InChI=1/C11H15NO4S/c1-2-3-7-17(15,16)12-10-6-4-5-9(8-10)11(13)14/h4-6,8,12H,2-3,7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.52976 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -2.49691	SlogP: 0.5919	Reactive groups: 0

Topological Properties
Globularity: 0.139177	Sterimol/B1: 3.28046	Sterimol/B2: 3.65327	Sterimol/B3: 4.21765
Sterimol/B4: 5.52871	Sterimol/L: 13.2143

Surface and Volume Properties
Accessible surface: 469.073	Positive charged surface: 249.405	Negative charged surface: 219.668	Volume: 229.875
Hydrophobic surface: 274.771	Hydrophilic surface: 194.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02294036
NCID-ZINC01655447