MMsINC Database Search


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MMsINC code: MMs02048717

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(Nc2ncnc3c2cccc3)c(OC)cc1

InChI:

InChI=1/C19H22N4O3S/c1-4-23(5-2)27(24,25)14-10-11-18(26-3)17(12-14)22-19-15-8-6-7-9-16(15)20-13-21-19/h6-13H,4-5H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5828 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -4.68436	SlogP: 3.4125	Reactive groups: 0

Topological Properties
Globularity: 0.0907565	Sterimol/B1: 2.19159	Sterimol/B2: 2.99334	Sterimol/B3: 5.71846
Sterimol/B4: 8.86189	Sterimol/L: 17.0332

Surface and Volume Properties
Accessible surface: 620.631	Positive charged surface: 408.465	Negative charged surface: 206.952	Volume: 355.875
Hydrophobic surface: 463.748	Hydrophilic surface: 156.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.