MMsINC Database Search


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MMsINC code: MMs02617977

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S(C)c1nc2c(n1CC(O)c1ccccc1)cccc2

InChI:

InChI=1/C16H16N2OS/c1-20-16-17-13-9-5-6-10-14(13)18(16)11-15(19)12-7-3-2-4-8-12/h2-10,15,19H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8017 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -4.88709	SlogP: 3.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0304752	Sterimol/B1: 2.55463	Sterimol/B2: 2.71782	Sterimol/B3: 3.15816
Sterimol/B4: 9.55309	Sterimol/L: 14.5905

Surface and Volume Properties
Accessible surface: 514.842	Positive charged surface: 282.893	Negative charged surface: 231.948	Volume: 277.125
Hydrophobic surface: 439.489	Hydrophilic surface: 75.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.