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MMsINC code: MMs02053664

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S\C(=N/N=C\c1cc(OC)c(OCc2ccccc2)cc1)\N

InChI:

InChI=1/C16H17N3O2S/c1-20-15-9-13(10-18-19-16(17)22)7-8-14(15)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,17,19,22)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.215 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.88409	SlogP: 3.119	Reactive groups: 0

Topological Properties
Globularity: 0.0450398	Sterimol/B1: 2.21735	Sterimol/B2: 3.47297	Sterimol/B3: 3.82642
Sterimol/B4: 9.47624	Sterimol/L: 17.9285

Surface and Volume Properties
Accessible surface: 590.324	Positive charged surface: 376.525	Negative charged surface: 213.799	Volume: 299.125
Hydrophobic surface: 410.751	Hydrophilic surface: 179.573

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.