MMsINC Database Search


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MMsINC code: MMs00052628

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC(=O)[O-])C

InChI:

InChI=1/C9H11NO4S/c1-15(13,14)10-8-4-2-3-7(5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0372 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.51418	SlogP: -0.64953	Reactive groups: 0

Topological Properties
Globularity: 0.128295	Sterimol/B1: 2.05464	Sterimol/B2: 2.63121	Sterimol/B3: 4.44615
Sterimol/B4: 5.72456	Sterimol/L: 12.7465

Surface and Volume Properties
Accessible surface: 407.96	Positive charged surface: 187.902	Negative charged surface: 220.059	Volume: 191.875
Hydrophobic surface: 226.462	Hydrophilic surface: 181.498

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

search links for this molecule:

Parent related molecule:

MMs00052627
APOLLO-ZINC02524682