MMsINC Database Search


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MMsINC code: MMs02653313

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S1CC(N(C1)C(=O)C(C)C)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H26N2O2S/c1-13(2)18(22)20-12-23-11-16(20)17(21)19-14(3)9-10-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3,(H,19,21)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.524 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -3.44516	SlogP: 2.68137	Reactive groups: 0

Topological Properties
Globularity: 0.117425	Sterimol/B1: 2.53907	Sterimol/B2: 3.26933	Sterimol/B3: 5.56644
Sterimol/B4: 6.61531	Sterimol/L: 17.3245

Surface and Volume Properties
Accessible surface: 619.334	Positive charged surface: 391.437	Negative charged surface: 227.897	Volume: 337.375
Hydrophobic surface: 471.412	Hydrophilic surface: 147.922

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.