MMsINC Database Search


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MMsINC code: MMs00093440

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(OCC)=O)c1cc(C)c(OC)cc1

InChI:

InChI=1/C15H22N2O5S/c1-4-22-15(18)16-7-9-17(10-8-16)23(19,20)13-5-6-14(21-3)12(2)11-13/h5-6,11H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2507 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.12874	SlogP: 1.46642	Reactive groups: 0

Topological Properties
Globularity: 0.0874995	Sterimol/B1: 2.55538	Sterimol/B2: 3.14055	Sterimol/B3: 5.50985
Sterimol/B4: 6.51419	Sterimol/L: 17.311

Surface and Volume Properties
Accessible surface: 596.338	Positive charged surface: 435.556	Negative charged surface: 160.782	Volume: 312.75
Hydrophobic surface: 480.641	Hydrophilic surface: 115.697

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.