MMsINC Database Search


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MMsINC code: MMs01757241

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C18H20N4O3S/c1-13-10-22(11-14(2)25-13)26(23,24)16-6-3-5-15(9-16)17-12-21-8-4-7-19-18(21)20-17/h3-9,12-14H,10-11H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1193 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -4.31774	SlogP: 2.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0454076	Sterimol/B1: 2.02524	Sterimol/B2: 3.28968	Sterimol/B3: 4.72244
Sterimol/B4: 9.33181	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 616.188	Positive charged surface: 374.991	Negative charged surface: 241.198	Volume: 337.5
Hydrophobic surface: 421.271	Hydrophilic surface: 194.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.