MMsINC Database Search


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MMsINC code: MMs02068151

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OC)=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C16H22N2O5S/c1-23-16(20)14-7-10-18(11-8-14)24(21,22)12-9-17-15(19)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5829 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.13208	SlogP: 0.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0342504	Sterimol/B1: 2.92718	Sterimol/B2: 3.84586	Sterimol/B3: 4.40568
Sterimol/B4: 4.76338	Sterimol/L: 20.8359

Surface and Volume Properties
Accessible surface: 620.641	Positive charged surface: 413.726	Negative charged surface: 206.915	Volume: 322.75
Hydrophobic surface: 488.654	Hydrophilic surface: 131.987

Pharmacophoric Properties
Hydrogen bond donors: 1	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.