MMsINC Database Search


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MMsINC code: MMs00068109

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

S(C1CC(=O)N(C)C1=O)c1ccccc1C(O)=O

InChI:

InChI=1/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5878 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -2.86033	SlogP: 1.2342	Reactive groups: 0

Topological Properties
Globularity: 0.112625	Sterimol/B1: 2.45464	Sterimol/B2: 3.72366	Sterimol/B3: 5.12408
Sterimol/B4: 5.33195	Sterimol/L: 12.5116

Surface and Volume Properties
Accessible surface: 442.275	Positive charged surface: 271.19	Negative charged surface: 171.085	Volume: 225.375
Hydrophobic surface: 265.69	Hydrophilic surface: 176.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00068110
ASINEX-ZINC00065899