MMsINC Database Search


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MMsINC code: MMs01533897

Type: Ionized
Formula: C₁₀H₁₀NO₄S-

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6465 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -2.00509	SlogP: -0.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0757058	Sterimol/B1: 2.42995	Sterimol/B2: 2.8169	Sterimol/B3: 4.21741
Sterimol/B4: 6.58367	Sterimol/L: 13.166

Surface and Volume Properties
Accessible surface: 428.884	Positive charged surface: 196.338	Negative charged surface: 232.545	Volume: 205.125
Hydrophobic surface: 228.769	Hydrophilic surface: 200.115

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:

MMs01533896
ENAMINE-ZINC04205976