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MMsINC code: MMs01366944

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)CCC

InChI:

InChI=1/C19H20N4O3S/c1-2-13-27(25,26)22-20-19(24)17-14-23(16-11-7-4-8-12-16)21-18(17)15-9-5-3-6-10-15/h3-12,14,22H,2,13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.031 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.8121	SlogP: 2.5135	Reactive groups: 0

Topological Properties
Globularity: 0.0291204	Sterimol/B1: 2.87264	Sterimol/B2: 3.21035	Sterimol/B3: 6.95425
Sterimol/B4: 8.12286	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 664.742	Positive charged surface: 347.853	Negative charged surface: 316.889	Volume: 354.5
Hydrophobic surface: 494.785	Hydrophilic surface: 169.957

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.