MMsINC Database Search


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MMsINC code: MMs01840128

Type: Neutral
Formula: C₁₉H₂₁N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1nc(c2c(n1)c(cc(c2)C)C)C)\N)c1ccc(cc1)C

InChI:

InChI=1/C19H21N5O2S/c1-11-5-7-15(8-6-11)27(25,26)24-18(20)23-19-21-14(4)16-10-12(2)9-13(3)17(16)22-19/h5-10H,1-4H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2325 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -6.44888	SlogP: 2.97898	Reactive groups: 0

Topological Properties
Globularity: 0.0259536	Sterimol/B1: 3.57188	Sterimol/B2: 3.64288	Sterimol/B3: 5.26962
Sterimol/B4: 5.33033	Sterimol/L: 20.4408

Surface and Volume Properties
Accessible surface: 660.53	Positive charged surface: 386.141	Negative charged surface: 268.703	Volume: 352.125
Hydrophobic surface: 508.324	Hydrophilic surface: 152.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.