MMsINC Database Search


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MMsINC code: MMs01212011

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)N)C1c1cc(ccc1)C

InChI:

InChI=1/C16H22N2O2S/c1-10(2)7-13(15(17)20)18-14(19)9-21-16(18)12-6-4-5-11(3)8-12/h4-6,8,10,13,16H,7,9H2,1-3H3,(H2,17,20)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7266 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.75837	SlogP: 2.56452	Reactive groups: 0

Topological Properties
Globularity: 0.326342	Sterimol/B1: 3.19615	Sterimol/B2: 4.61742	Sterimol/B3: 5.26517
Sterimol/B4: 6.47319	Sterimol/L: 13.0494

Surface and Volume Properties
Accessible surface: 528.798	Positive charged surface: 326.126	Negative charged surface: 202.672	Volume: 298.375
Hydrophobic surface: 350.004	Hydrophilic surface: 178.794

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.