MMsINC Database Search


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MMsINC code: MMs01029694

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NC(C)c1ccccc1)CC

InChI:

InChI=1/C19H22N2OS/c1-3-21-11-12-23-18-10-9-16(13-17(18)21)19(22)20-14(2)15-7-5-4-6-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.644 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -5.05098	SlogP: 4.2051	Reactive groups: 0

Topological Properties
Globularity: 0.0705777	Sterimol/B1: 2.07681	Sterimol/B2: 2.52331	Sterimol/B3: 5.5917
Sterimol/B4: 6.72545	Sterimol/L: 16.7275

Surface and Volume Properties
Accessible surface: 577.667	Positive charged surface: 355.462	Negative charged surface: 222.205	Volume: 325.5
Hydrophobic surface: 448.429	Hydrophilic surface: 129.238

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

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.