MMsINC Database Search


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MMsINC code: MMs00837736

Type: Tautomer
Formula: C₁₅H₁₄N₂S

SMILES:

s1cccc1-c1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C15H14N2S/c1-11(2)10-17-13-7-4-3-6-12(13)16-15(17)14-8-5-9-18-14/h3-9H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3933 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.51998	SlogP: 4.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0787414	Sterimol/B1: 2.44097	Sterimol/B2: 2.55252	Sterimol/B3: 3.94645
Sterimol/B4: 7.93	Sterimol/L: 13.3667

Surface and Volume Properties
Accessible surface: 461.267	Positive charged surface: 244.276	Negative charged surface: 216.991	Volume: 249.875
Hydrophobic surface: 399.078	Hydrophilic surface: 62.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00837735
CHEMDIV-ZINC00194299