MMsINC Database Search


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MMsINC code: MMs00111712

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

Sc1nc2c(n1CCOc1ccccc1OC)cccc2

InChI:

InChI=1/C16H16N2O2S/c1-19-14-8-4-5-9-15(14)20-11-10-18-13-7-3-2-6-12(13)17-16(18)21/h2-9H,10-11H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4649 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -5.21341	SlogP: 3.679	Reactive groups: 0

Topological Properties
Globularity: 0.13139	Sterimol/B1: 2.5668	Sterimol/B2: 4.43985	Sterimol/B3: 6.13001
Sterimol/B4: 6.9989	Sterimol/L: 15.2454

Surface and Volume Properties
Accessible surface: 549.315	Positive charged surface: 329.54	Negative charged surface: 219.775	Volume: 286.875
Hydrophobic surface: 450.224	Hydrophilic surface: 99.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.