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MMsINC code: MMs01645555

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cc(nc1Nc1cc(ccc1)C)-c1cc2OCCOc2cc1

InChI:

InChI=1/C18H16N2O2S/c1-12-3-2-4-14(9-12)19-18-20-15(11-23-18)13-5-6-16-17(10-13)22-8-7-21-16/h2-6,9-11H,7-8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0731 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.59527	SlogP: 4.63332	Reactive groups: 0

Topological Properties
Globularity: 0.025263	Sterimol/B1: 2.40336	Sterimol/B2: 2.63665	Sterimol/B3: 3.89381
Sterimol/B4: 6.02151	Sterimol/L: 18.3458

Surface and Volume Properties
Accessible surface: 565.51	Positive charged surface: 353.065	Negative charged surface: 212.445	Volume: 302.25
Hydrophobic surface: 504.156	Hydrophilic surface: 61.354

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.