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MMsINC code: MMs03394257

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2c(cc(OCC)cc2)c(O)c1\C=N\Cc1ccncc1

InChI:

InChI=1/C17H16N2O2S/c1-2-21-13-3-4-15-14(9-13)17(20)16(22-15)11-19-10-12-5-7-18-8-6-12/h3-9,11,20H,2,10H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.528 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.66451	SlogP: 4.2861	Reactive groups: 0

Topological Properties
Globularity: 0.0424055	Sterimol/B1: 3.71809	Sterimol/B2: 3.89979	Sterimol/B3: 4.37381
Sterimol/B4: 4.7496	Sterimol/L: 18.749

Surface and Volume Properties
Accessible surface: 587.419	Positive charged surface: 386.443	Negative charged surface: 195.035	Volume: 297.25
Hydrophobic surface: 474.139	Hydrophilic surface: 113.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.