MMsINC Database Search


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MMsINC code: MMs00171138

Type: Neutral
Formula: C₁₁H₁₂N₂S

SMILES:

S=C1NC(=Nc2c1cccc2)C(C)C

InChI:

InChI=1/C11H12N2S/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-7H,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6548 kcal/mol

Physical Properties
Molecular Weight: 204.297 g/mol	logS: -3.85563	SlogP: 2.6513	Reactive groups: 0

Topological Properties
Globularity: 0.0720861	Sterimol/B1: 2.47728	Sterimol/B2: 2.82746	Sterimol/B3: 4.05542
Sterimol/B4: 7.12102	Sterimol/L: 12.095

Surface and Volume Properties
Accessible surface: 411.289	Positive charged surface: 228.66	Negative charged surface: 182.629	Volume: 201.875
Hydrophobic surface: 274.762	Hydrophilic surface: 136.527

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.