MMsINC Database Search


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MMsINC code: MMs00622085

Type: Neutral
Formula: C₁₈H₁₆N₂S

SMILES:

S=C(Nc1cc(ccc1C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2S/c1-12-7-8-13(2)17(11-12)20-18(21)16-10-9-14-5-3-4-6-15(14)19-16/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.701 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -5.96568	SlogP: 4.63924	Reactive groups: 0

Topological Properties
Globularity: 0.0430023	Sterimol/B1: 2.21962	Sterimol/B2: 2.29649	Sterimol/B3: 4.47649
Sterimol/B4: 6.8669	Sterimol/L: 16.1836

Surface and Volume Properties
Accessible surface: 537.93	Positive charged surface: 286.816	Negative charged surface: 245.832	Volume: 292.25
Hydrophobic surface: 461.545	Hydrophilic surface: 76.385

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.