MMsINC Database Search


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MMsINC code: MMs02144462

Type: Ionized
Formula: C₁₂H₁₄NO₅S-

SMILES:

S(=O)(=O)(C(C)C)CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H15NO5S/c1-8(2)19(17,18)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8285 kcal/mol

Physical Properties
Molecular Weight: 284.312 g/mol	logS: -2.58241	SlogP: -0.1882	Reactive groups: 0

Topological Properties
Globularity: 0.0253077	Sterimol/B1: 3.20493	Sterimol/B2: 3.23216	Sterimol/B3: 3.47056
Sterimol/B4: 4.89443	Sterimol/L: 16.1808

Surface and Volume Properties
Accessible surface: 490.291	Positive charged surface: 243.33	Negative charged surface: 246.96	Volume: 247.125
Hydrophobic surface: 277.101	Hydrophilic surface: 213.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02144461
MAYBRIDGE-ZINC00162604