MMsINC Database Search


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MMsINC code: MMs01148413

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S1CCN(C(=O)Nc2cc(ccc2)C)C1c1occc1

InChI:

InChI=1/C15H16N2O2S/c1-11-4-2-5-12(10-11)16-15(18)17-7-9-20-14(17)13-6-3-8-19-13/h2-6,8,10,14H,7,9H2,1H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2852 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -4.33704	SlogP: 3.96302	Reactive groups: 0

Topological Properties
Globularity: 0.0662978	Sterimol/B1: 3.32724	Sterimol/B2: 3.58126	Sterimol/B3: 3.66201
Sterimol/B4: 7.07487	Sterimol/L: 13.5554

Surface and Volume Properties
Accessible surface: 520.095	Positive charged surface: 307.093	Negative charged surface: 213.002	Volume: 272.875
Hydrophobic surface: 444.037	Hydrophilic surface: 76.058

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.