MMsINC Database Search


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MMsINC code: MMs00100579

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6347 kcal/mol

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

Topological Properties
Globularity: 0.254209	Sterimol/B1: 2.43113	Sterimol/B2: 3.82248	Sterimol/B3: 6.38991
Sterimol/B4: 7.5157	Sterimol/L: 14.5105

Surface and Volume Properties
Accessible surface: 562.966	Positive charged surface: 351.912	Negative charged surface: 211.054	Volume: 299
Hydrophobic surface: 434.44	Hydrophilic surface: 128.526

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.