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MMsINC code: MMs00482668

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(O)=O)C

InChI:

InChI=1/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6132 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.79732	SlogP: 2.3855	Reactive groups: 0

Topological Properties
Globularity: 0.051748	Sterimol/B1: 2.12833	Sterimol/B2: 2.90139	Sterimol/B3: 3.64366
Sterimol/B4: 9.20769	Sterimol/L: 15.1995

Surface and Volume Properties
Accessible surface: 549.744	Positive charged surface: 323.017	Negative charged surface: 226.728	Volume: 265.75
Hydrophobic surface: 367.382	Hydrophilic surface: 182.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00482669
BACHEM-ZINC02022619