MMsINC Database Search


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MMsINC code: MMs00605449

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S=C(Nc1ccc(OC)cc1OC)Nc1ncccc1

InChI:

InChI=1/C14H15N3O2S/c1-18-10-6-7-11(12(9-10)19-2)16-14(20)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.811 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.62257	SlogP: 2.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0311189	Sterimol/B1: 2.03105	Sterimol/B2: 2.77054	Sterimol/B3: 3.0804
Sterimol/B4: 8.48109	Sterimol/L: 15.9514

Surface and Volume Properties
Accessible surface: 521.492	Positive charged surface: 377.669	Negative charged surface: 143.823	Volume: 265
Hydrophobic surface: 413.359	Hydrophilic surface: 108.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.