MMsINC Database Search


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MMsINC code: MMs02319742

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1C2C(CCCC2)CCC1)c1cc2CCCNc2cc1

InChI:

InChI=1/C18H26N2O2S/c21-23(22,16-9-10-17-15(13-16)6-3-11-19-17)20-12-4-7-14-5-1-2-8-18(14)20/h9-10,13-14,18-19H,1-8,11-12H2/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3044 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -3.37862	SlogP: 3.38797	Reactive groups: 0

Topological Properties
Globularity: 0.0831238	Sterimol/B1: 2.45444	Sterimol/B2: 3.72776	Sterimol/B3: 3.9862
Sterimol/B4: 7.46359	Sterimol/L: 14.6868

Surface and Volume Properties
Accessible surface: 545.471	Positive charged surface: 405.98	Negative charged surface: 139.491	Volume: 321
Hydrophobic surface: 463.264	Hydrophilic surface: 82.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.