MMsINC Database Search


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MMsINC code: MMs01292981

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H26N2O3S/c1-14-6-5-7-15(2)20(14)18(21)16-8-10-17(11-9-16)24(22,23)19-12-3-4-13-19/h8-11,14-15H,3-7,12-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.508 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.29953	SlogP: 2.8742	Reactive groups: 0

Topological Properties
Globularity: 0.0733947	Sterimol/B1: 2.00313	Sterimol/B2: 3.4828	Sterimol/B3: 3.81181
Sterimol/B4: 6.9095	Sterimol/L: 16.5061

Surface and Volume Properties
Accessible surface: 580.547	Positive charged surface: 404.165	Negative charged surface: 176.382	Volume: 327.125
Hydrophobic surface: 475.573	Hydrophilic surface: 104.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.