MMsINC Database Search


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MMsINC code: MMs03107733

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cncnc1NCc1cc(ccc1)C)C

InChI:

InChI=1/C19H20N4O2S/c1-14-5-3-6-15(9-14)11-21-19-18(12-20-13-22-19)16-7-4-8-17(10-16)23-26(2,24)25/h3-10,12-13,23H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9614 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.90164	SlogP: 3.70202	Reactive groups: 0

Topological Properties
Globularity: 0.178251	Sterimol/B1: 2.29914	Sterimol/B2: 2.71437	Sterimol/B3: 6.11784
Sterimol/B4: 10.0263	Sterimol/L: 14.2212

Surface and Volume Properties
Accessible surface: 634.66	Positive charged surface: 391.461	Negative charged surface: 239.323	Volume: 345.25
Hydrophobic surface: 473.128	Hydrophilic surface: 161.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.