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MMsINC code: MMs01981733

Type: Neutral
Formula: C₂₀H₂₀N₅S+

SMILES:

S(Cc1[nH+]c2n(c1)C(=CC(=N2)C)C)c1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C20H19N5S/c1-13-9-15(3)25-11-17(23-19(25)21-13)12-26-20-22-14(2)10-18(24-20)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6559 kcal/mol

Physical Properties
Molecular Weight: 362.481 g/mol	logS: -6.80642	SlogP: 4.59312	Reactive groups: 0

Topological Properties
Globularity: 0.0399491	Sterimol/B1: 2.56954	Sterimol/B2: 5.17837	Sterimol/B3: 5.6328
Sterimol/B4: 6.03059	Sterimol/L: 20.1099

Surface and Volume Properties
Accessible surface: 668.121	Positive charged surface: 424.687	Negative charged surface: 238.99	Volume: 354.125
Hydrophobic surface: 524.738	Hydrophilic surface: 143.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01981734
IFLAB-ZINC00950150