MMsINC Database Search


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MMsINC code: MMs00495544

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

Sc1nc2c(n1Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C15H14N2OS/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)16-15(17)19/h2-9H,10H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3379 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -5.13659	SlogP: 3.6483	Reactive groups: 0

Topological Properties
Globularity: 0.115124	Sterimol/B1: 2.7449	Sterimol/B2: 3.01812	Sterimol/B3: 4.59623
Sterimol/B4: 7.56947	Sterimol/L: 13.5922

Surface and Volume Properties
Accessible surface: 485.923	Positive charged surface: 284.437	Negative charged surface: 201.486	Volume: 258.625
Hydrophobic surface: 382.438	Hydrophilic surface: 103.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.