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MMsINC code: MMs02886619

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C10H13NO4S/c11-9(10(12)13)7-16(14,15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6774 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.15681	SlogP: 0.2797	Reactive groups: 0

Topological Properties
Globularity: 0.0657269	Sterimol/B1: 2.83547	Sterimol/B2: 3.48533	Sterimol/B3: 3.71161
Sterimol/B4: 3.82945	Sterimol/L: 14.3771

Surface and Volume Properties
Accessible surface: 440.001	Positive charged surface: 252.407	Negative charged surface: 187.594	Volume: 211.625
Hydrophobic surface: 255.526	Hydrophilic surface: 184.475

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

MMs02886620
PUBCHEM-ZINC02387136