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MMsINC code: MMs03359561

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C10H13NO4S/c1-8(10(12)13)11-16(14,15)7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1426 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.48995	SlogP: 0.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0848685	Sterimol/B1: 1.969	Sterimol/B2: 3.64131	Sterimol/B3: 4.09172
Sterimol/B4: 5.1293	Sterimol/L: 14.4372

Surface and Volume Properties
Accessible surface: 429.487	Positive charged surface: 230.673	Negative charged surface: 198.814	Volume: 211.125
Hydrophobic surface: 243.936	Hydrophilic surface: 185.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03359562
PUBCHEM-ZINC05722838