MMsINC Database Search


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MMsINC code: MMs03367755

Type: Neutral
Formula: C₁₉H₂₀N₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(NC2CCCCC2)c1

InChI:

InChI=1/C19H20N2S/c1-2-7-14(8-3-1)20-17-13-18(19-11-6-12-22-19)21-16-10-5-4-9-15(16)17/h4-6,9-14H,1-3,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4372 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -5.25875	SlogP: 5.7079	Reactive groups: 0

Topological Properties
Globularity: 0.0594081	Sterimol/B1: 2.5399	Sterimol/B2: 3.40594	Sterimol/B3: 3.5116
Sterimol/B4: 11.4105	Sterimol/L: 13.2544

Surface and Volume Properties
Accessible surface: 554.228	Positive charged surface: 324.911	Negative charged surface: 223.782	Volume: 307.625
Hydrophobic surface: 528.607	Hydrophilic surface: 25.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.