MMsINC Database Search


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MMsINC code: MMs02147068

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C16H22N2O2S/c1-3-11-18(12-4-2)21(19,20)16-10-6-7-13-14(16)8-5-9-15(13)17/h5-10H,3-4,11-12,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.454 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.95516	SlogP: 3.2327	Reactive groups: 0

Topological Properties
Globularity: 0.11914	Sterimol/B1: 1.969	Sterimol/B2: 2.80507	Sterimol/B3: 5.14691
Sterimol/B4: 9.21216	Sterimol/L: 14.2696

Surface and Volume Properties
Accessible surface: 517.054	Positive charged surface: 318.942	Negative charged surface: 190.512	Volume: 297
Hydrophobic surface: 370.372	Hydrophilic surface: 146.682

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