MMsINC Database Search


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MMsINC code: MMs00264240

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCCOC)cc1

InChI:

InChI=1/C15H22N2O5S/c1-21-11-8-16-15(18)12-22-13-4-6-14(7-5-13)23(19,20)17-9-2-3-10-17/h4-7H,2-3,8-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9091 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.21641	SlogP: 0.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0464448	Sterimol/B1: 2.47951	Sterimol/B2: 3.86689	Sterimol/B3: 4.52669
Sterimol/B4: 6.94952	Sterimol/L: 18.5039

Surface and Volume Properties
Accessible surface: 621.565	Positive charged surface: 449.032	Negative charged surface: 172.532	Volume: 312.125
Hydrophobic surface: 495.477	Hydrophilic surface: 126.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.