MMsINC Database Search


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MMsINC code: MMs00264976

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

s1cccc1C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C16H16N2OS/c1-11-4-5-14-13(9-11)12(10-18-14)6-7-17-16(19)15-3-2-8-20-15/h2-5,8-10,18H,6-7H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3664 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -3.93087	SlogP: 3.51029	Reactive groups: 0

Topological Properties
Globularity: 0.049303	Sterimol/B1: 1.969	Sterimol/B2: 3.39681	Sterimol/B3: 3.83794
Sterimol/B4: 8.10388	Sterimol/L: 16.4046

Surface and Volume Properties
Accessible surface: 542.218	Positive charged surface: 295.125	Negative charged surface: 242.596	Volume: 276.75
Hydrophobic surface: 447.052	Hydrophilic surface: 95.166

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

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.