MMsINC Database Search


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MMsINC code: MMs03211000

Type: Ionized
Formula: C₁₃H₁₆NO₃S-

SMILES:

SCC(Cc1ccccc1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.521 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -2.47563	SlogP: 0.03127	Reactive groups: 1

Topological Properties
Globularity: 0.0846533	Sterimol/B1: 3.09948	Sterimol/B2: 3.74094	Sterimol/B3: 4.13349
Sterimol/B4: 5.59832	Sterimol/L: 15.7211

Surface and Volume Properties
Accessible surface: 511.633	Positive charged surface: 281.519	Negative charged surface: 230.114	Volume: 254
Hydrophobic surface: 336.266	Hydrophilic surface: 175.367

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

search links for this molecule:

Parent related molecule:

MMs03210999
PUBCHEM-ZINC05138988