MMsINC Database Search


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MMsINC code: MMs02646115

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1CC(N(C(=O)C(C)C)C1CC)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H24N2O2S/c1-5-15-19(17(21)11(2)3)14(10-22-15)16(20)18-13-8-6-12(4)7-9-13/h6-9,11,14-15H,5,10H2,1-4H3,(H,18,20)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1713 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.0888	SlogP: 3.26962	Reactive groups: 0

Topological Properties
Globularity: 0.190557	Sterimol/B1: 1.969	Sterimol/B2: 3.25556	Sterimol/B3: 5.53875
Sterimol/B4: 9.08295	Sterimol/L: 14.4271

Surface and Volume Properties
Accessible surface: 572.546	Positive charged surface: 363.065	Negative charged surface: 209.481	Volume: 320.25
Hydrophobic surface: 441.055	Hydrophilic surface: 131.491

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.