MMsINC Database Search


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MMsINC code: MMs01377098

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)CCCC

InChI:

InChI=1/C19H21N3O2S/c1-2-3-14-25(23,24)21-19-15-18(16-10-6-4-7-11-16)20-22(19)17-12-8-5-9-13-17/h4-13,15,21H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8065 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.12741	SlogP: 4.0811	Reactive groups: 0

Topological Properties
Globularity: 0.0780308	Sterimol/B1: 2.77557	Sterimol/B2: 3.58393	Sterimol/B3: 4.90363
Sterimol/B4: 10.0192	Sterimol/L: 15.7178

Surface and Volume Properties
Accessible surface: 632.366	Positive charged surface: 339.919	Negative charged surface: 292.447	Volume: 338.25
Hydrophobic surface: 524.596	Hydrophilic surface: 107.77

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.