MMsINC Database Search


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MMsINC code: MMs00052626

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])CC

InChI:

InChI=1/C9H11NO4S/c1-2-15(13,14)10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.06815 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.77992	SlogP: -0.1883	Reactive groups: 0

Topological Properties
Globularity: 0.184524	Sterimol/B1: 2.4038	Sterimol/B2: 3.90923	Sterimol/B3: 4.92143
Sterimol/B4: 5.32794	Sterimol/L: 11.3212

Surface and Volume Properties
Accessible surface: 390.237	Positive charged surface: 179.849	Negative charged surface: 210.388	Volume: 191.75
Hydrophobic surface: 225.328	Hydrophilic surface: 164.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00052625
APOLLO-ZINC02524681