MMsINC Database Search


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MMsINC code: MMs02814308

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0581 kcal/mol

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

Topological Properties
Globularity: 0.165204	Sterimol/B1: 2.25945	Sterimol/B2: 3.27256	Sterimol/B3: 3.82924
Sterimol/B4: 7.83496	Sterimol/L: 13.7145

Surface and Volume Properties
Accessible surface: 486.386	Positive charged surface: 269.551	Negative charged surface: 216.835	Volume: 256.375
Hydrophobic surface: 307.354	Hydrophilic surface: 179.032

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:

MMs02814307
PUBCHEM-ZINC01552633