MMsINC Database Search


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MMsINC code: MMs00167093

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C15H18N2O2S/c1-11-4-5-15(13(3)12(11)2)20(18,19)17-10-14-6-8-16-9-7-14/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3255 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.84093	SlogP: 2.75176	Reactive groups: 0

Topological Properties
Globularity: 0.131343	Sterimol/B1: 2.45936	Sterimol/B2: 4.45474	Sterimol/B3: 4.60794
Sterimol/B4: 6.23715	Sterimol/L: 14.8792

Surface and Volume Properties
Accessible surface: 509.674	Positive charged surface: 314.561	Negative charged surface: 195.113	Volume: 276.375
Hydrophobic surface: 417.286	Hydrophilic surface: 92.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.