MMsINC Database Search


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MMsINC code: MMs02127429

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1\C(\NCC1C)=N\c1c(cccc1C)C

InChI:

InChI=1/C12H16N2S/c1-8-5-4-6-9(2)11(8)14-12-13-7-10(3)15-12/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6055 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.52657	SlogP: 3.01584	Reactive groups: 0

Topological Properties
Globularity: 0.109534	Sterimol/B1: 2.33859	Sterimol/B2: 3.09251	Sterimol/B3: 3.84752
Sterimol/B4: 7.19056	Sterimol/L: 12.793

Surface and Volume Properties
Accessible surface: 442.058	Positive charged surface: 276.812	Negative charged surface: 165.246	Volume: 224.125
Hydrophobic surface: 355.577	Hydrophilic surface: 86.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.