MMsINC Database Search


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MMsINC code: MMs01121540

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S=C1OC(C)(C(N1)c1ccccc1)c1n(ccc1)C

InChI:

InChI=1/C15H16N2OS/c1-15(12-9-6-10-17(12)2)13(16-14(19)18-15)11-7-4-3-5-8-11/h3-10,13H,1-2H3,(H,16,19)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0766 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.57689	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.536531	Sterimol/B1: 2.11565	Sterimol/B2: 2.93158	Sterimol/B3: 6.36852
Sterimol/B4: 6.96871	Sterimol/L: 11.6888

Surface and Volume Properties
Accessible surface: 458.537	Positive charged surface: 270.719	Negative charged surface: 187.818	Volume: 263.5
Hydrophobic surface: 319.287	Hydrophilic surface: 139.25

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

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.