MMsINC Database Search


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MMsINC code: MMs03817694

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C17H19NO4S/c1-3-13-9-11-15(12-10-13)23(20,21)18-16(17(19)22-2)14-7-5-4-6-8-14/h4-12,16,18H,3H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6257 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.38807	SlogP: 2.53707	Reactive groups: 0

Topological Properties
Globularity: 0.0944677	Sterimol/B1: 3.32605	Sterimol/B2: 3.79264	Sterimol/B3: 5.43041
Sterimol/B4: 5.56336	Sterimol/L: 17.0261

Surface and Volume Properties
Accessible surface: 557.946	Positive charged surface: 335.664	Negative charged surface: 222.282	Volume: 309.5
Hydrophobic surface: 445.521	Hydrophilic surface: 112.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.