MMsINC Database Search


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MMsINC code: MMs02537266

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)N1CCCCCC1

InChI:

InChI=1/C15H19N3O2S/c19-21(20,18-9-5-1-2-6-10-18)17-14-11-13-7-3-4-8-15(13)16-12-14/h3-4,7-8,11-12,17H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5688 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -2.54019	SlogP: 2.7675	Reactive groups: 0

Topological Properties
Globularity: 0.137459	Sterimol/B1: 2.28405	Sterimol/B2: 4.20057	Sterimol/B3: 4.39715
Sterimol/B4: 5.82923	Sterimol/L: 14.746

Surface and Volume Properties
Accessible surface: 501.55	Positive charged surface: 322.949	Negative charged surface: 174.776	Volume: 281
Hydrophobic surface: 411.235	Hydrophilic surface: 90.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.