MMsINC Database Search


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MMsINC code: MMs02650174

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(Cc1ncccc1)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2OS/c21-18(13-22-12-17-7-3-4-10-19-17)20-16-9-8-14-5-1-2-6-15(14)11-16/h1-11H,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.991 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.11941	SlogP: 4.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0316901	Sterimol/B1: 3.31735	Sterimol/B2: 3.71801	Sterimol/B3: 3.87601
Sterimol/B4: 4.60367	Sterimol/L: 19.4844

Surface and Volume Properties
Accessible surface: 586.863	Positive charged surface: 347.502	Negative charged surface: 227.878	Volume: 300
Hydrophobic surface: 496.362	Hydrophilic surface: 90.501

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.