MMsINC Database Search


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MMsINC code: MMs01214259

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NCC(C)C)C1c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O2S/c1-11(2)8-17-14(19)9-18-15(20)10-21-16(18)13-6-4-12(3)5-7-13/h4-7,11,16H,8-10H2,1-3H3,(H,17,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2122 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.82371	SlogP: 2.43672	Reactive groups: 0

Topological Properties
Globularity: 0.110575	Sterimol/B1: 2.31504	Sterimol/B2: 3.19976	Sterimol/B3: 4.46111
Sterimol/B4: 9.54312	Sterimol/L: 14.6698

Surface and Volume Properties
Accessible surface: 577.692	Positive charged surface: 366.01	Negative charged surface: 211.682	Volume: 302.375
Hydrophobic surface: 424.586	Hydrophilic surface: 153.106

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.