MMsINC Database Search


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MMsINC code: MMs03342640

Type: Ionized
Formula: C₁₂H₁₆NO₄S-

SMILES:

S(=O)(=O)(N(C(C(=O)[O-])C)CC)c1ccc(cc1)C

InChI:

InChI=1/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4501 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -2.68307	SlogP: 0.14402	Reactive groups: 0

Topological Properties
Globularity: 0.188777	Sterimol/B1: 2.53801	Sterimol/B2: 2.7534	Sterimol/B3: 5.20599
Sterimol/B4: 6.47177	Sterimol/L: 13.2408

Surface and Volume Properties
Accessible surface: 462.785	Positive charged surface: 250.396	Negative charged surface: 212.388	Volume: 246.875
Hydrophobic surface: 310.85	Hydrophilic surface: 151.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03342639
PUBCHEM-ZINC05672262