MMsINC Database Search


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MMsINC code: MMs00164454

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O3S/c1-14-6-8-17(9-7-14)24(22,23)20-12-10-15(11-13-20)18(21)19-16-4-2-3-5-16/h6-9,15-16H,2-5,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2649 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.20971	SlogP: 2.45452	Reactive groups: 0

Topological Properties
Globularity: 0.106258	Sterimol/B1: 2.16231	Sterimol/B2: 3.42444	Sterimol/B3: 4.24918
Sterimol/B4: 8.48831	Sterimol/L: 16.2388

Surface and Volume Properties
Accessible surface: 605.298	Positive charged surface: 405.122	Negative charged surface: 200.175	Volume: 339.125
Hydrophobic surface: 518.278	Hydrophilic surface: 87.02

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.