MMsINC Database Search


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MMsINC code: MMs02732357

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

s1c2nc(cc(c2c(N)c1C)C)C

InChI:

InChI=1/C10H12N2S/c1-5-4-6(2)12-10-8(5)9(11)7(3)13-10/h4H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3485 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.21325	SlogP: 2.80376	Reactive groups: 0

Topological Properties
Globularity: 0.0259702	Sterimol/B1: 2.08548	Sterimol/B2: 2.51578	Sterimol/B3: 2.52677
Sterimol/B4: 7.05743	Sterimol/L: 11.7351

Surface and Volume Properties
Accessible surface: 385.801	Positive charged surface: 222.475	Negative charged surface: 158.217	Volume: 188
Hydrophobic surface: 328.886	Hydrophilic surface: 56.915

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.