MMsINC Database Search


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MMsINC code: MMs00128790

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

S(Cc1cccnc1)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C16H14N2S/c1-12-9-14-6-2-3-7-15(14)18-16(12)19-11-13-5-4-8-17-10-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2222 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.97631	SlogP: 4.49692	Reactive groups: 0

Topological Properties
Globularity: 0.0473533	Sterimol/B1: 2.11994	Sterimol/B2: 3.48189	Sterimol/B3: 3.75549
Sterimol/B4: 8.21777	Sterimol/L: 16.1073

Surface and Volume Properties
Accessible surface: 506.255	Positive charged surface: 313.313	Negative charged surface: 187.35	Volume: 263.625
Hydrophobic surface: 447.405	Hydrophilic surface: 58.85

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.