MMsINC Database Search


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MMsINC code: MMs00076660

Type: Neutral
Formula: C₁₅H₁₂N₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C15H12N2S/c1-11-2-4-12(5-3-11)14-10-18-15(17-14)13-6-8-16-9-7-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.357 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.55113	SlogP: 4.18052	Reactive groups: 0

Topological Properties
Globularity: 0.00341682	Sterimol/B1: 2.18618	Sterimol/B2: 2.51213	Sterimol/B3: 3.5769
Sterimol/B4: 5.67902	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 481.261	Positive charged surface: 273.047	Negative charged surface: 208.214	Volume: 248.125
Hydrophobic surface: 451.869	Hydrophilic surface: 29.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.