MMsINC Database Search


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MMsINC code: MMs01212503

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NC(C)C)C)C1c1ccccc1C

InChI:

InChI=1/C16H22N2O2S/c1-10(2)17-15(20)12(4)18-14(19)9-21-16(18)13-8-6-5-7-11(13)3/h5-8,10,12,16H,9H2,1-4H3,(H,17,20)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0661 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.07459	SlogP: 2.57762	Reactive groups: 0

Topological Properties
Globularity: 0.17473	Sterimol/B1: 2.06177	Sterimol/B2: 3.75739	Sterimol/B3: 5.52259
Sterimol/B4: 6.61332	Sterimol/L: 14.8125

Surface and Volume Properties
Accessible surface: 540.135	Positive charged surface: 332.25	Negative charged surface: 207.886	Volume: 301.375
Hydrophobic surface: 397.748	Hydrophilic surface: 142.387

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.