MMsINC Database Search


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MMsINC code: MMs02414620

Type: Ionized
Formula: C₁₃H₁₆NO₃S-

SMILES:

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

InChI:

InChI=1/C13H17NO3S/c1-3-13(12(16)17,18-9(2)11(14)15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,14,15)(H,16,17)/p-1/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6145 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.74136	SlogP: 0.9603	Reactive groups: 0

Topological Properties
Globularity: 0.261206	Sterimol/B1: 2.62319	Sterimol/B2: 3.7462	Sterimol/B3: 4.9615
Sterimol/B4: 7.44846	Sterimol/L: 12.2601

Surface and Volume Properties
Accessible surface: 461.254	Positive charged surface: 250.235	Negative charged surface: 211.019	Volume: 252.625
Hydrophobic surface: 258.756	Hydrophilic surface: 202.498

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:

MMs02414619
NCID-ZINC04899930