MMsINC Database Search


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MMsINC code: MMs01592960

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

s1c(ccc1\C=C\C1=Nc2c(cccc2)C(=O)N1c1ccccc1)C

InChI:

InChI=1/C21H16N2OS/c1-15-11-12-17(25-15)13-14-20-22-19-10-6-5-9-18(19)21(24)23(20)16-7-3-2-4-8-16/h2-14H,1H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0677 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -6.3031	SlogP: 5.46032	Reactive groups: 0

Topological Properties
Globularity: 0.0453996	Sterimol/B1: 3.61526	Sterimol/B2: 3.63181	Sterimol/B3: 4.527
Sterimol/B4: 7.47247	Sterimol/L: 16.8216

Surface and Volume Properties
Accessible surface: 596.398	Positive charged surface: 315.222	Negative charged surface: 281.176	Volume: 332.875
Hydrophobic surface: 556.309	Hydrophilic surface: 40.089

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.