MMsINC Database Search


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MMsINC code: MMs02670809

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

S(Cc1ccccc1)c1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C21H16N2OS/c24-20(16-9-5-2-6-10-16)17-11-12-18-19(13-17)23-21(22-18)25-14-15-7-3-1-4-8-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3325 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -7.26843	SlogP: 5.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0382047	Sterimol/B1: 3.51069	Sterimol/B2: 3.52949	Sterimol/B3: 4.48433
Sterimol/B4: 7.13607	Sterimol/L: 18.4748

Surface and Volume Properties
Accessible surface: 614.817	Positive charged surface: 328.105	Negative charged surface: 286.712	Volume: 329.75
Hydrophobic surface: 491.601	Hydrophilic surface: 123.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.