MMsINC Database Search


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MMsINC code: MMs03172000

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1CC(N(C(=O)CC)C1CC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H24N2O2S/c1-4-15(20)19-14(11-22-16(19)5-2)17(21)18-12(3)13-9-7-6-8-10-13/h6-10,12,14,16H,4-5,11H2,1-3H3,(H,18,21)/t12-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9682 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.68436	SlogP: 3.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0627671	Sterimol/B1: 2.85273	Sterimol/B2: 3.27527	Sterimol/B3: 3.88144
Sterimol/B4: 7.29578	Sterimol/L: 16.3904

Surface and Volume Properties
Accessible surface: 579.995	Positive charged surface: 370.31	Negative charged surface: 209.685	Volume: 318.5
Hydrophobic surface: 448.138	Hydrophilic surface: 131.857

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.