MMsINC Database Search


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MMsINC code: MMs03107723

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ncnc(NCc2cc(ccc2)C)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3497 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.87044	SlogP: 3.70202	Reactive groups: 0

Topological Properties
Globularity: 0.0546498	Sterimol/B1: 2.33275	Sterimol/B2: 4.06291	Sterimol/B3: 6.04826
Sterimol/B4: 6.45613	Sterimol/L: 19.9973

Surface and Volume Properties
Accessible surface: 646.196	Positive charged surface: 376.948	Negative charged surface: 264.089	Volume: 345.375
Hydrophobic surface: 461.125	Hydrophilic surface: 185.071

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.