MMsINC Database Search


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MMsINC code: MMs00501544

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

s1cc2c(CCCC2)c1C(=O)Nc1cccnc1

InChI:

InChI=1/C14H14N2OS/c17-14(16-11-5-3-7-15-8-11)13-12-6-2-1-4-10(12)9-18-13/h3,5,7-9H,1-2,4,6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0325 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.15274	SlogP: 3.27414	Reactive groups: 0

Topological Properties
Globularity: 0.0324427	Sterimol/B1: 2.29891	Sterimol/B2: 2.88783	Sterimol/B3: 3.67713
Sterimol/B4: 6.09753	Sterimol/L: 14.8566

Surface and Volume Properties
Accessible surface: 467.26	Positive charged surface: 319.784	Negative charged surface: 147.476	Volume: 242.625
Hydrophobic surface: 419.862	Hydrophilic surface: 47.398

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.