MMsINC Database Search


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MMsINC code: MMs02637918

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1cc(nc1Nc1cc(OC)ccc1OC)-c1ncccc1

InChI:

InChI=1/C16H15N3O2S/c1-20-11-6-7-15(21-2)13(9-11)18-16-19-14(10-22-16)12-5-3-4-8-17-12/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4924 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.68317	SlogP: 3.9659	Reactive groups: 0

Topological Properties
Globularity: 0.025533	Sterimol/B1: 2.49959	Sterimol/B2: 2.55697	Sterimol/B3: 3.43682
Sterimol/B4: 9.0509	Sterimol/L: 16.6447

Surface and Volume Properties
Accessible surface: 561.585	Positive charged surface: 392.546	Negative charged surface: 169.039	Volume: 290.125
Hydrophobic surface: 491.484	Hydrophilic surface: 70.101

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.