MMsINC Database Search


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MMsINC code: MMs00335418

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C16H22N2O5S/c1-12(19)13-5-3-6-14(9-13)18(24(2,21)22)11-16(20)17-10-15-7-4-8-23-15/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,17,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0135 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.4783	SlogP: 0.9504	Reactive groups: 0

Topological Properties
Globularity: 0.101524	Sterimol/B1: 2.20392	Sterimol/B2: 3.37128	Sterimol/B3: 5.39475
Sterimol/B4: 9.46767	Sterimol/L: 16.6001

Surface and Volume Properties
Accessible surface: 612.051	Positive charged surface: 397.636	Negative charged surface: 214.415	Volume: 323
Hydrophobic surface: 469.546	Hydrophilic surface: 142.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.