MMsINC Database Search


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MMsINC code: MMs01361289

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(CC(=O)N1CC(CC(C1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H24N2O2S/c1-12-8-13(2)10-19(9-12)17(21)11-22-16-6-4-15(5-7-16)18-14(3)20/h4-7,12-13H,8-11H2,1-3H3,(H,18,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6346 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.84	SlogP: 3.2416	Reactive groups: 0

Topological Properties
Globularity: 0.032314	Sterimol/B1: 2.11264	Sterimol/B2: 2.57306	Sterimol/B3: 4.85217
Sterimol/B4: 6.1565	Sterimol/L: 19.2098

Surface and Volume Properties
Accessible surface: 587.58	Positive charged surface: 378.282	Negative charged surface: 209.298	Volume: 320.625
Hydrophobic surface: 434.745	Hydrophilic surface: 152.835

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.