MMsINC Database Search


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MMsINC code: MMs02865045

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

S(C(CC)(C(=O)[O-])c1ccccc1)CC(=O)N

InChI:

InChI=1/C12H15NO3S/c1-2-12(11(15)16,17-8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14)(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3542 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -3.41415	SlogP: 0.5718	Reactive groups: 0

Topological Properties
Globularity: 0.210646	Sterimol/B1: 2.51859	Sterimol/B2: 3.39537	Sterimol/B3: 4.89432
Sterimol/B4: 6.83329	Sterimol/L: 13.1117

Surface and Volume Properties
Accessible surface: 442.792	Positive charged surface: 236.997	Negative charged surface: 205.796	Volume: 234.75
Hydrophobic surface: 261.248	Hydrophilic surface: 181.544

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

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Parent related molecule:

MMs02865044
PUBCHEM-ZINC02046529