MMsINC Database Search


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MMsINC code: MMs00699799

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

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

InChI:

InChI=1/C17H19N3O2S/c1-18-17(23)20-19-11-14-8-9-15(16(10-14)21-2)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,18,20,23)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.333 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.7781	SlogP: 3.3797	Reactive groups: 0

Topological Properties
Globularity: 0.0410242	Sterimol/B1: 2.47898	Sterimol/B2: 3.49899	Sterimol/B3: 3.80309
Sterimol/B4: 9.90389	Sterimol/L: 17.8661

Surface and Volume Properties
Accessible surface: 620.826	Positive charged surface: 422.503	Negative charged surface: 198.323	Volume: 316.5
Hydrophobic surface: 491.716	Hydrophilic surface: 129.11

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.