MMsINC Database Search


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MMsINC code: MMs03210790

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

SC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C12H15NO3S/c1-8(17)11(14)13-10(12(15)16)7-9-5-3-2-4-6-9/h2-6,8,10,17H,7H2,1H3,(H,13,14)(H,15,16)/p-1/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9804 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -3.16444	SlogP: -0.21793	Reactive groups: 1

Topological Properties
Globularity: 0.178726	Sterimol/B1: 2.55118	Sterimol/B2: 3.03808	Sterimol/B3: 3.95439
Sterimol/B4: 8.32244	Sterimol/L: 11.6019

Surface and Volume Properties
Accessible surface: 455.596	Positive charged surface: 238.428	Negative charged surface: 217.168	Volume: 237.125
Hydrophobic surface: 280.712	Hydrophilic surface: 174.884

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

MMs03210789
PUBCHEM-ZINC05138787