MMsINC Database Search


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MMsINC code: MMs01047385

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCCC)cccc2

InChI:

InChI=1/C16H22N2O2S/c1-3-10-17-15(19)8-9-16(20)18-11-12(2)21-14-7-5-4-6-13(14)18/h4-7,12H,3,8-11H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2049 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.44382	SlogP: 2.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0185335	Sterimol/B1: 2.97161	Sterimol/B2: 3.00198	Sterimol/B3: 5.54395
Sterimol/B4: 5.63164	Sterimol/L: 18.22

Surface and Volume Properties
Accessible surface: 576.822	Positive charged surface: 388.259	Negative charged surface: 188.563	Volume: 303
Hydrophobic surface: 431.115	Hydrophilic surface: 145.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.