MMsINC Database Search


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MMsINC code: MMs01646597

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1CC(N2C1(CCC2=O)C)C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C18H24N2O2S/c1-4-12(2)13-7-5-6-8-14(13)19-17(22)15-11-23-18(3)10-9-16(21)20(15)18/h5-8,12,15H,4,9-11H2,1-3H3,(H,19,22)/t12-,15+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0823 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -5.1161	SlogP: 3.5926	Reactive groups: 0

Topological Properties
Globularity: 0.100534	Sterimol/B1: 2.10726	Sterimol/B2: 3.22027	Sterimol/B3: 4.92259
Sterimol/B4: 8.36666	Sterimol/L: 14.453

Surface and Volume Properties
Accessible surface: 570.247	Positive charged surface: 356.024	Negative charged surface: 214.223	Volume: 324.5
Hydrophobic surface: 423.95	Hydrophilic surface: 146.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.