MMsINC Database Search


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MMsINC code: MMs02763779

Type: Neutral
Formula: C₁₇H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C17H25NO5S/c1-5-23-17(19)14-8-10-18(11-9-14)24(20,21)16-7-6-15(22-4)12(2)13(16)3/h6-7,14H,5,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8486 kcal/mol

Physical Properties
Molecular Weight: 355.455 g/mol	logS: -2.714	SlogP: 2.27584	Reactive groups: 0

Topological Properties
Globularity: 0.0618095	Sterimol/B1: 2.54944	Sterimol/B2: 2.83882	Sterimol/B3: 5.54343
Sterimol/B4: 5.69661	Sterimol/L: 19.0907

Surface and Volume Properties
Accessible surface: 598.923	Positive charged surface: 421.166	Negative charged surface: 177.757	Volume: 328.125
Hydrophobic surface: 489.015	Hydrophilic surface: 109.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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.