MMsINC Database Search


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MMsINC code: MMs02335321

Type: Neutral
Formula: C₁₂H₁₁NO₅S

SMILES:

S(O)(=O)(=O)c1c2c(c(NC(=O)C)cc1)c(O)ccc2

InChI:

InChI=1/C12H11NO5S/c1-7(14)13-9-5-6-11(19(16,17)18)8-3-2-4-10(15)12(8)9/h2-6,15H,1H3,(H,13,14)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0336 kcal/mol

Physical Properties
Molecular Weight: 281.288 g/mol	logS: -3.16033	SlogP: 1.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0311006	Sterimol/B1: 2.48328	Sterimol/B2: 3.38003	Sterimol/B3: 3.57252
Sterimol/B4: 6.37508	Sterimol/L: 12.6162

Surface and Volume Properties
Accessible surface: 445.917	Positive charged surface: 217.305	Negative charged surface: 216.934	Volume: 228.625
Hydrophobic surface: 263.496	Hydrophilic surface: 182.421

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02335322
NCID-ZINC01706913