MMsINC Database Search


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MMsINC code: MMs01589547

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1OC)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H19NO4S/c1-12(16-6-4-5-7-17(16)22-3)18-23(20,21)15-10-8-14(9-11-15)13(2)19/h4-12,18H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5047 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.68062	SlogP: 3.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0685947	Sterimol/B1: 2.29554	Sterimol/B2: 5.17348	Sterimol/B3: 5.33365
Sterimol/B4: 5.67282	Sterimol/L: 16.2926

Surface and Volume Properties
Accessible surface: 563.039	Positive charged surface: 321.931	Negative charged surface: 241.108	Volume: 307.25
Hydrophobic surface: 430.939	Hydrophilic surface: 132.1

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.