MMsINC Database Search


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MMsINC code: MMs00926901

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C16H24N2O3S/c1-13(2)12-17-22(20,21)15-9-5-4-8-14(15)16(19)18-10-6-3-7-11-18/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.334 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.7479	SlogP: 2.247	Reactive groups: 0

Topological Properties
Globularity: 0.235322	Sterimol/B1: 2.09353	Sterimol/B2: 2.44382	Sterimol/B3: 5.89329
Sterimol/B4: 7.73294	Sterimol/L: 12.4083

Surface and Volume Properties
Accessible surface: 501.695	Positive charged surface: 318.598	Negative charged surface: 183.096	Volume: 302.25
Hydrophobic surface: 379.976	Hydrophilic surface: 121.719

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.