MMsINC Database Search


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MMsINC code: MMs00140175

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC1OCCC1)C

InChI:

InChI=1/C16H24N2O4S/c1-23(20,21)18(10-9-14-6-3-2-4-7-14)13-16(19)17-12-15-8-5-11-22-15/h2-4,6-7,15H,5,8-13H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0015 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.17154	SlogP: 0.78587	Reactive groups: 0

Topological Properties
Globularity: 0.0613558	Sterimol/B1: 2.336	Sterimol/B2: 2.57265	Sterimol/B3: 4.47852
Sterimol/B4: 9.51315	Sterimol/L: 17.277

Surface and Volume Properties
Accessible surface: 612.569	Positive charged surface: 405.341	Negative charged surface: 207.227	Volume: 322.75
Hydrophobic surface: 509.378	Hydrophilic surface: 103.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.