MMsINC Database Search


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MMsINC code: MMs01409396

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C10H13NO4S/c1-7(2)11-16(14,15)9-6-4-3-5-8(9)10(12)13/h3-7,11H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2133 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.84668	SlogP: 1.0715	Reactive groups: 0

Topological Properties
Globularity: 0.252424	Sterimol/B1: 3.46977	Sterimol/B2: 3.97418	Sterimol/B3: 4.90697
Sterimol/B4: 5.60425	Sterimol/L: 11.262

Surface and Volume Properties
Accessible surface: 406.95	Positive charged surface: 226.749	Negative charged surface: 180.201	Volume: 211
Hydrophobic surface: 235.998	Hydrophilic surface: 170.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01409397
ENAMINE-ZINC03384479