MMsINC Database Search


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MMsINC code: MMs00270201

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CCCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C19H20N2OS/c1-3-4-13-23-19-20-17-8-6-5-7-16(17)18(22)21(19)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1926 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -6.47528	SlogP: 5.17622	Reactive groups: 0

Topological Properties
Globularity: 0.0668291	Sterimol/B1: 3.00366	Sterimol/B2: 3.62187	Sterimol/B3: 3.62423
Sterimol/B4: 11.1101	Sterimol/L: 14.9287

Surface and Volume Properties
Accessible surface: 597.172	Positive charged surface: 382.4	Negative charged surface: 214.772	Volume: 323.5
Hydrophobic surface: 517.655	Hydrophilic surface: 79.517

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.