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MMsINC code: MMs01053219

Type: Neutral
Formula: C₁₄H₁₈N₄O₂S

SMILES:

S(C(CC)C(=O)N1CCOCC1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H18N4O2S/c1-2-11(13(19)18-6-8-20-9-7-18)21-14-16-10-4-3-5-15-12(10)17-14/h3-5,11H,2,6-9H2,1H3,(H,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8072 kcal/mol

Physical Properties
Molecular Weight: 306.39 g/mol	logS: -4.29368	SlogP: 1.6874	Reactive groups: 0

Topological Properties
Globularity: 0.135304	Sterimol/B1: 2.15	Sterimol/B2: 3.09009	Sterimol/B3: 4.69426
Sterimol/B4: 9.01727	Sterimol/L: 13.0214

Surface and Volume Properties
Accessible surface: 518.947	Positive charged surface: 372.599	Negative charged surface: 146.348	Volume: 282.375
Hydrophobic surface: 381.105	Hydrophilic surface: 137.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.