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MMsINC code: MMs03542576

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(Cc1ccccc1)CC(NC(=O)CC(O)=O)C(O)=O

InChI:

InChI=1/C13H15NO5S/c15-11(6-12(16)17)14-10(13(18)19)8-20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.926 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -2.39649	SlogP: 1.2303	Reactive groups: 0

Topological Properties
Globularity: 0.0729943	Sterimol/B1: 3.31636	Sterimol/B2: 3.8334	Sterimol/B3: 3.859
Sterimol/B4: 7.43041	Sterimol/L: 14.7598

Surface and Volume Properties
Accessible surface: 543.619	Positive charged surface: 319.8	Negative charged surface: 223.819	Volume: 265.75
Hydrophobic surface: 298.29	Hydrophilic surface: 245.329

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03542577
PUBCHEM-ZINC06096481