MMsINC Database Search


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MMsINC code: MMs02380732

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(\C(=N/c1c2c(ccc1)cccc2)\N)C

InChI:

InChI=1/C12H12N2S/c1-15-12(13)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9129 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -4.71345	SlogP: 3.149	Reactive groups: 0

Topological Properties
Globularity: 0.0793376	Sterimol/B1: 2.43438	Sterimol/B2: 3.4756	Sterimol/B3: 4.01044
Sterimol/B4: 6.44365	Sterimol/L: 12.1529

Surface and Volume Properties
Accessible surface: 426.313	Positive charged surface: 224.362	Negative charged surface: 190.288	Volume: 213.375
Hydrophobic surface: 329.526	Hydrophilic surface: 96.787

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.