MMsINC Database Search


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MMsINC code: MMs03617033

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(OC)=O)c1ccc(cc1)CC

InChI:

InChI=1/C16H17NO5S/c1-3-11-4-7-13(8-5-11)23(20,21)17-12-6-9-14(15(18)10-12)16(19)22-2/h4-10,17-18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7831 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -4.05564	SlogP: 2.54197	Reactive groups: 0

Topological Properties
Globularity: 0.116072	Sterimol/B1: 2.47551	Sterimol/B2: 3.9343	Sterimol/B3: 4.65587
Sterimol/B4: 7.99102	Sterimol/L: 15.6275

Surface and Volume Properties
Accessible surface: 566.846	Positive charged surface: 357.212	Negative charged surface: 209.634	Volume: 297.125
Hydrophobic surface: 384.919	Hydrophilic surface: 181.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.