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MMsINC code: MMs03039087

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H13NO4S/c15-13(14(16)17)10-6-8-12(9-7-10)20(18,19)11-4-2-1-3-5-11/h1-9,13H,15H2,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3153 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.01019	SlogP: 1.6993	Reactive groups: 0

Topological Properties
Globularity: 0.164396	Sterimol/B1: 3.43476	Sterimol/B2: 3.52387	Sterimol/B3: 4.44328
Sterimol/B4: 6.13649	Sterimol/L: 13.4439

Surface and Volume Properties
Accessible surface: 493.959	Positive charged surface: 243.432	Negative charged surface: 250.527	Volume: 255
Hydrophobic surface: 293.667	Hydrophilic surface: 200.292

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03039088
PUBCHEM-ZINC03676952