MMsINC Database Search


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MMsINC code: MMs02643987

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2OS/c1-13-5-2-8-15(11-13)20-17(21)12-22-16-9-3-6-14-7-4-10-19-18(14)16/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6885 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.46517	SlogP: 4.27402	Reactive groups: 0

Topological Properties
Globularity: 0.0147256	Sterimol/B1: 2.28454	Sterimol/B2: 3.66615	Sterimol/B3: 4.04701
Sterimol/B4: 5.68292	Sterimol/L: 18.3667

Surface and Volume Properties
Accessible surface: 561.607	Positive charged surface: 331.585	Negative charged surface: 224.903	Volume: 296.75
Hydrophobic surface: 472.9	Hydrophilic surface: 88.707

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.