MMsINC Database Search


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MMsINC code: MMs00086231

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-12(13-7-3-2-4-8-13)18-16(20)11-22-17-19-14-9-5-6-10-15(14)21-17/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0158 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.90571	SlogP: 3.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0317132	Sterimol/B1: 2.31238	Sterimol/B2: 2.41438	Sterimol/B3: 4.74831
Sterimol/B4: 6.49602	Sterimol/L: 18.4993

Surface and Volume Properties
Accessible surface: 580.521	Positive charged surface: 319.783	Negative charged surface: 260.738	Volume: 294.375
Hydrophobic surface: 439.6	Hydrophilic surface: 140.921

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.