MMsINC Database Search


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MMsINC code: MMs02589266

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC)=O)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7487 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.80604	SlogP: 2.6727	Reactive groups: 0

Topological Properties
Globularity: 0.253047	Sterimol/B1: 3.4133	Sterimol/B2: 4.0969	Sterimol/B3: 6.32902
Sterimol/B4: 7.03708	Sterimol/L: 14.647

Surface and Volume Properties
Accessible surface: 562.336	Positive charged surface: 353.691	Negative charged surface: 208.645	Volume: 298.25
Hydrophobic surface: 432.647	Hydrophilic surface: 129.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.