MMsINC Database Search


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MMsINC code: MMs01224808

Type: Ionized
Formula: C₁₀H₁₀NO₄S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])\C=C\c1ccccc1

InChI:

InChI=1/C10H11NO4S/c12-10(13)8-11-16(14,15)7-6-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,12,13)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8238 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -1.69576	SlogP: -0.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0855975	Sterimol/B1: 2.84259	Sterimol/B2: 3.34316	Sterimol/B3: 4.24025
Sterimol/B4: 4.82364	Sterimol/L: 13.9839

Surface and Volume Properties
Accessible surface: 440.081	Positive charged surface: 200.322	Negative charged surface: 239.759	Volume: 204.5
Hydrophobic surface: 266.26	Hydrophilic surface: 173.821

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:

MMs01224807
ENAMINE-ZINC00127567