MMsINC Database Search


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MMsINC code: MMs00092398

Type: Ionized
Formula: C₁₃H₁₄NO₄S-

SMILES:

S1CC(N(C(=O)C)C1c1ccc(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C13H15NO4S/c1-8(15)14-11(13(16)17)7-19-12(14)9-3-5-10(18-2)6-4-9/h3-6,11-12H,7H2,1-2H3,(H,16,17)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3551 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.7605	SlogP: 0.5031	Reactive groups: 0

Topological Properties
Globularity: 0.191389	Sterimol/B1: 2.47851	Sterimol/B2: 2.59531	Sterimol/B3: 5.71278
Sterimol/B4: 6.56808	Sterimol/L: 13.1761

Surface and Volume Properties
Accessible surface: 473.808	Positive charged surface: 278.699	Negative charged surface: 195.109	Volume: 251.625
Hydrophobic surface: 327.779	Hydrophilic surface: 146.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00092397
ASINEX-ZINC00207373