MMsINC Database Search


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MMsINC code: MMs00315449

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1cc(nc1Nc1cc(OC)ccc1OC)-c1ccncc1

InChI:

InChI=1/C16H15N3O2S/c1-20-12-3-4-15(21-2)13(9-12)18-16-19-14(10-22-16)11-5-7-17-8-6-11/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)=90.7432 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.71437	SlogP: 3.9659	Reactive groups: 0

Topological Properties
Globularity: 0.0288282	Sterimol/B1: 2.54993	Sterimol/B2: 2.55486	Sterimol/B3: 3.3986
Sterimol/B4: 9.0744	Sterimol/L: 15.9187

Surface and Volume Properties
Accessible surface: 561.216	Positive charged surface: 401.804	Negative charged surface: 159.412	Volume: 291.625
Hydrophobic surface: 489.164	Hydrophilic surface: 72.052

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.