MMsINC Database Search


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MMsINC code: MMs01659145

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(nc1)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5553 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -2.80885	SlogP: 3.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0771599	Sterimol/B1: 2.23776	Sterimol/B2: 2.65647	Sterimol/B3: 6.2141
Sterimol/B4: 7.16761	Sterimol/L: 18.8223

Surface and Volume Properties
Accessible surface: 616.117	Positive charged surface: 379.831	Negative charged surface: 236.286	Volume: 347.75
Hydrophobic surface: 476.533	Hydrophilic surface: 139.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.