MMsINC Database Search


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MMsINC code: MMs00302587

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(CC(=O)N1CCCC1)c1nc2cccnc2n1-c1ccccc1OC

InChI:

InChI=1/C19H20N4O2S/c1-25-16-9-3-2-8-15(16)23-18-14(7-6-10-20-18)21-19(23)26-13-17(24)22-11-4-5-12-22/h2-3,6-10H,4-5,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.511 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.79385	SlogP: 3.1436	Reactive groups: 0

Topological Properties
Globularity: 0.103454	Sterimol/B1: 2.44037	Sterimol/B2: 3.4742	Sterimol/B3: 7.40314
Sterimol/B4: 8.83978	Sterimol/L: 15.4595

Surface and Volume Properties
Accessible surface: 645.221	Positive charged surface: 462.452	Negative charged surface: 182.769	Volume: 346.625
Hydrophobic surface: 553.335	Hydrophilic surface: 91.886

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.