MMsINC Database Search


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MMsINC code: MMs02218606

Type: Neutral
Formula: C₁₀H₁₀N₂S

SMILES:

s1c(-c2ccccc2)c(nc1N)C

InChI:

InChI=1/C10H10N2S/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0639 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -3.2857	SlogP: 2.70072	Reactive groups: 0

Topological Properties
Globularity: 0.061396	Sterimol/B1: 2.08934	Sterimol/B2: 2.11127	Sterimol/B3: 3.49971
Sterimol/B4: 5.87885	Sterimol/L: 12.5902

Surface and Volume Properties
Accessible surface: 386.911	Positive charged surface: 219.839	Negative charged surface: 167.071	Volume: 182.125
Hydrophobic surface: 291.945	Hydrophilic surface: 94.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.