MMsINC Database Search


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MMsINC code: MMs01747244

Type: Neutral
Formula: C₁₆H₁₅N₃S₂

SMILES:

s1cccc1-c1nnc(SCc2ccccc2)n1CC=C

InChI:

InChI=1/C16H15N3S2/c1-2-10-19-15(14-9-6-11-20-14)17-18-16(19)21-12-13-7-4-3-5-8-13/h2-9,11H,1,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0105 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -6.07287	SlogP: 5.0177	Reactive groups: 0

Topological Properties
Globularity: 0.0479692	Sterimol/B1: 2.2583	Sterimol/B2: 3.47744	Sterimol/B3: 3.60338
Sterimol/B4: 7.72239	Sterimol/L: 17.7301

Surface and Volume Properties
Accessible surface: 559.011	Positive charged surface: 288.444	Negative charged surface: 270.567	Volume: 298.5
Hydrophobic surface: 441.876	Hydrophilic surface: 117.135

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.