MMsINC Database Search


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MMsINC code: MMs02755723

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(C(C(OCC)=O)C)C1=O

InChI:

InChI=1/C17H19NO5S/c1-4-22-13-8-6-12(7-9-13)10-14-15(19)18(17(21)24-14)11(3)16(20)23-5-2/h6-11H,4-5H2,1-3H3/b14-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3137 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -4.42485	SlogP: 3.0732	Reactive groups: 0

Topological Properties
Globularity: 0.0816659	Sterimol/B1: 2.24597	Sterimol/B2: 3.95328	Sterimol/B3: 4.21692
Sterimol/B4: 8.78857	Sterimol/L: 17.4114

Surface and Volume Properties
Accessible surface: 616.205	Positive charged surface: 374.429	Negative charged surface: 241.776	Volume: 318.25
Hydrophobic surface: 419.43	Hydrophilic surface: 196.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.