MMsINC Database Search


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MMsINC code: MMs00729020

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S

SMILES:

S(C(C(OC)=O)C)c1nc2n(c3c(c2nn1)cccc3)CCCC

InChI:

InChI=1/C17H20N4O2S/c1-4-5-10-21-13-9-7-6-8-12(13)14-15(21)18-17(20-19-14)24-11(2)16(22)23-3/h6-9,11H,4-5,10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4527 kcal/mol

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -6.44717	SlogP: 3.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0426088	Sterimol/B1: 2.41001	Sterimol/B2: 2.61268	Sterimol/B3: 4.13349
Sterimol/B4: 10.4458	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 614.868	Positive charged surface: 394.913	Negative charged surface: 215.021	Volume: 324.75
Hydrophobic surface: 453.839	Hydrophilic surface: 161.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.