MMsINC Database Search


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MMsINC code: MMs02068135

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C16H24N2O3S/c1-18(15-10-6-3-7-11-15)22(20,21)13-12-17-16(19)14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3693 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.88619	SlogP: 2.0107	Reactive groups: 0

Topological Properties
Globularity: 0.0557151	Sterimol/B1: 2.15231	Sterimol/B2: 3.5143	Sterimol/B3: 5.53283
Sterimol/B4: 6.11506	Sterimol/L: 17.8903

Surface and Volume Properties
Accessible surface: 579.881	Positive charged surface: 378.724	Negative charged surface: 201.157	Volume: 311.125
Hydrophobic surface: 483.307	Hydrophilic surface: 96.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.