MMsINC Database Search


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MMsINC code: MMs00406877

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1cc(N)ccc1

InChI:

InChI=1/C16H19N3O2S/c17-14-6-3-7-15(11-14)22(20,21)19-10-2-1-8-16(19)13-5-4-9-18-12-13/h3-7,9,11-12,16H,1-2,8,10,17H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.95 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.28323	SlogP: 2.6752	Reactive groups: 0

Topological Properties
Globularity: 0.136859	Sterimol/B1: 2.4922	Sterimol/B2: 3.82862	Sterimol/B3: 3.91132
Sterimol/B4: 8.96737	Sterimol/L: 12.7723

Surface and Volume Properties
Accessible surface: 494.158	Positive charged surface: 333.744	Negative charged surface: 160.415	Volume: 290
Hydrophobic surface: 389.679	Hydrophilic surface: 104.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.