MMsINC Database Search


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MMsINC code: MMs02984508

Type: Ionized
Formula: C₈H₁₁NO₄S

SMILES:

S(=O)(=O)([O-])CC(O)C[n+]1ccccc1

InChI:

InChI=1/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.45 kcal/mol

Physical Properties
Molecular Weight: 217.245 g/mol	logS: 0.11411	SlogP: -0.8534	Reactive groups: 0

Topological Properties
Globularity: 0.109775	Sterimol/B1: 2.94216	Sterimol/B2: 3.60197	Sterimol/B3: 3.7212
Sterimol/B4: 3.94613	Sterimol/L: 13.0855

Surface and Volume Properties
Accessible surface: 390.066	Positive charged surface: 214.614	Negative charged surface: 175.452	Volume: 180.625
Hydrophobic surface: 224.35	Hydrophilic surface: 165.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs02984507
PUBCHEM-ZINC03040198