MMsINC Database Search


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MMsINC code: MMs02264386

Type: Ionized
Formula: C₁₂H₁₃N₂O₄S-

SMILES:

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

InChI:

InChI=1/C12H14N2O4S/c13-10(15)7-19-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.417 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -3.05774	SlogP: -1.2466	Reactive groups: 0

Topological Properties
Globularity: 0.125002	Sterimol/B1: 3.42812	Sterimol/B2: 4.30864	Sterimol/B3: 4.44796
Sterimol/B4: 7.2133	Sterimol/L: 13.9993

Surface and Volume Properties
Accessible surface: 498.977	Positive charged surface: 265.344	Negative charged surface: 233.634	Volume: 249.25
Hydrophobic surface: 261.686	Hydrophilic surface: 237.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02264385
NCID-ZINC01614546