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MMsINC code: MMs03210778

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

SC(C(=O)NC(C(O)=O)c1ccccc1)C

InChI:

InChI=1/C11H13NO3S/c1-7(16)10(13)12-9(11(14)15)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,12,13)(H,14,15)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6232 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.84252	SlogP: 1.3423	Reactive groups: 1

Topological Properties
Globularity: 0.137612	Sterimol/B1: 2.40011	Sterimol/B2: 2.73684	Sterimol/B3: 4.72462
Sterimol/B4: 6.13607	Sterimol/L: 12.9634

Surface and Volume Properties
Accessible surface: 453.354	Positive charged surface: 242.764	Negative charged surface: 210.59	Volume: 218.375
Hydrophobic surface: 274.549	Hydrophilic surface: 178.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03210779
PUBCHEM-ZINC05138778