MMsINC Database Search


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MMsINC code: MMs02687905

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C17H19NO5S/c1-13(14-6-4-3-5-7-14)18-24(20,21)16-10-8-15(9-11-16)23-12-17(19)22-2/h3-11,13,18H,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2846 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.77652	SlogP: 2.3734	Reactive groups: 1

Topological Properties
Globularity: 0.0513037	Sterimol/B1: 2.56944	Sterimol/B2: 3.70929	Sterimol/B3: 5.14076
Sterimol/B4: 6.05464	Sterimol/L: 19.1872

Surface and Volume Properties
Accessible surface: 606.113	Positive charged surface: 351.304	Negative charged surface: 254.809	Volume: 317
Hydrophobic surface: 458.109	Hydrophilic surface: 148.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.