MMsINC Database Search


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MMsINC code: MMs00083443

Type: Neutral
Formula: C₁₂H₁₅NO₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C12H15NO5S/c1-18-11-5-4-9(8-10(11)12(14)15)19(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6559 kcal/mol

Physical Properties
Molecular Weight: 285.32 g/mol	logS: -1.8706	SlogP: 1.1779	Reactive groups: 0

Topological Properties
Globularity: 0.131925	Sterimol/B1: 2.22918	Sterimol/B2: 2.83263	Sterimol/B3: 5.20283
Sterimol/B4: 7.13295	Sterimol/L: 13.542

Surface and Volume Properties
Accessible surface: 481.801	Positive charged surface: 328.164	Negative charged surface: 153.637	Volume: 244.75
Hydrophobic surface: 329.707	Hydrophilic surface: 152.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00083444
ASINEX-ZINC00167138