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MMsINC code: MMs02141548

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.624 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.49837	SlogP: 1.3117	Reactive groups: 0

Topological Properties
Globularity: 0.0628574	Sterimol/B1: 1.969	Sterimol/B2: 2.86283	Sterimol/B3: 5.2442
Sterimol/B4: 8.22527	Sterimol/L: 18.1309

Surface and Volume Properties
Accessible surface: 588.533	Positive charged surface: 358.826	Negative charged surface: 229.707	Volume: 314.75
Hydrophobic surface: 341.48	Hydrophilic surface: 247.053

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02141549
MAYBRIDGE-ZINC00150335