MMsINC Database Search


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MMsINC code: MMs03898304

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CC)COc1ccccc1C#N

InChI:

InChI=1/C19H20N4O3S/c1-4-23-17-10-9-15(27(24,25)22(2)3)11-16(17)21-19(23)13-26-18-8-6-5-7-14(18)12-20/h5-11H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4013 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -3.94039	SlogP: 3.28998	Reactive groups: 0

Topological Properties
Globularity: 0.0686632	Sterimol/B1: 2.37084	Sterimol/B2: 3.65513	Sterimol/B3: 5.41467
Sterimol/B4: 7.27938	Sterimol/L: 18.7709

Surface and Volume Properties
Accessible surface: 638.736	Positive charged surface: 391.184	Negative charged surface: 247.551	Volume: 356.5
Hydrophobic surface: 459.701	Hydrophilic surface: 179.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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.