MMsINC Database Search


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MMsINC code: MMs00444310

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H22N2O3S2/c21-18(19-10-9-15-7-3-1-4-8-15)17-13-16(14-24-17)25(22,23)20-11-5-2-6-12-20/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2034 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -3.83476	SlogP: 2.89517	Reactive groups: 0

Topological Properties
Globularity: 0.038449	Sterimol/B1: 3.16369	Sterimol/B2: 3.53247	Sterimol/B3: 4.01716
Sterimol/B4: 5.58252	Sterimol/L: 20.1619

Surface and Volume Properties
Accessible surface: 639.347	Positive charged surface: 367.45	Negative charged surface: 271.897	Volume: 345.875
Hydrophobic surface: 537.262	Hydrophilic surface: 102.085

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.