MMsINC Database Search


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MMsINC code: MMs03357803

Type: Neutral
Formula: C₉H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)N(C)C

InChI:

InChI=1/C9H12N2O5S/c1-11(2)17(15,16)10-6-3-4-7(9(13)14)8(12)5-6/h3-5,10,12H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1474 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -0.60318	SlogP: 0.3087	Reactive groups: 0

Topological Properties
Globularity: 0.161247	Sterimol/B1: 2.57486	Sterimol/B2: 3.59062	Sterimol/B3: 4.30017
Sterimol/B4: 4.65107	Sterimol/L: 12.8276

Surface and Volume Properties
Accessible surface: 431.66	Positive charged surface: 287.651	Negative charged surface: 144.01	Volume: 213.875
Hydrophobic surface: 219.355	Hydrophilic surface: 212.305

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03357804
PUBCHEM-ZINC05719574