MMsINC Database Search


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MMsINC code: MMs02264125

Type: Neutral
Formula: C₁₂H₁₄N₂S

SMILES:

S(C)c1n(nc(C)c1C)-c1ccccc1

InChI:

InChI=1/C12H14N2S/c1-9-10(2)13-14(12(9)15-3)11-7-5-4-6-8-11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5324 kcal/mol

Physical Properties
Molecular Weight: 218.324 g/mol	logS: -3.34531	SlogP: 3.21104	Reactive groups: 0

Topological Properties
Globularity: 0.0926909	Sterimol/B1: 2.85672	Sterimol/B2: 3.68023	Sterimol/B3: 3.71517
Sterimol/B4: 5.53002	Sterimol/L: 12.3612

Surface and Volume Properties
Accessible surface: 434.398	Positive charged surface: 243.591	Negative charged surface: 190.808	Volume: 221.625
Hydrophobic surface: 395.285	Hydrophilic surface: 39.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.