MMsINC Database Search


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MMsINC code: MMs02328880

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

S=C(Nc1ccccc1)c1nccc(c1)C

InChI:

InChI=1/C13H12N2S/c1-10-7-8-14-12(9-10)13(16)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.986 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.95853	SlogP: 3.17762	Reactive groups: 0

Topological Properties
Globularity: 0.0264518	Sterimol/B1: 2.3387	Sterimol/B2: 2.91914	Sterimol/B3: 3.15297
Sterimol/B4: 5.65429	Sterimol/L: 14.6893

Surface and Volume Properties
Accessible surface: 448.89	Positive charged surface: 257.567	Negative charged surface: 191.323	Volume: 224.375
Hydrophobic surface: 365.972	Hydrophilic surface: 82.918

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.