MMsINC Database Search


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MMsINC code: MMs00084790

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(C)c1nc2c(n1CCOc1ccccc1OC)cccc2

InChI:

InChI=1/C17H18N2O2S/c1-20-15-9-5-6-10-16(15)21-12-11-19-14-8-4-3-7-13(14)18-17(19)22-2/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3901 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -5.21683	SlogP: 4.1122	Reactive groups: 0

Topological Properties
Globularity: 0.121351	Sterimol/B1: 2.5719	Sterimol/B2: 5.5445	Sterimol/B3: 6.5574
Sterimol/B4: 6.99122	Sterimol/L: 15.1333

Surface and Volume Properties
Accessible surface: 580.56	Positive charged surface: 366.58	Negative charged surface: 213.98	Volume: 302.875
Hydrophobic surface: 511.017	Hydrophilic surface: 69.543

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.