MMsINC Database Search


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MMsINC code: MMs00105419

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

S(C)c1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C16H15N3S/c1-20-16-18-14-10-6-5-9-13(14)15(19-16)17-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2053 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -5.63318	SlogP: 4.2302	Reactive groups: 0

Topological Properties
Globularity: 0.0572757	Sterimol/B1: 2.55076	Sterimol/B2: 3.61786	Sterimol/B3: 3.61788
Sterimol/B4: 8.61999	Sterimol/L: 15.1862

Surface and Volume Properties
Accessible surface: 533.635	Positive charged surface: 297.962	Negative charged surface: 230.592	Volume: 277.375
Hydrophobic surface: 442.773	Hydrophilic surface: 90.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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.