MMsINC Database Search


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MMsINC code: MMs03215521

Type: Neutral
Formula: C₁₄H₁₉N₄O₂S+

SMILES:

s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)C

InChI:

InChI=1/C14H19N4O2S/c1-9-13(4-5-20-11(3)19)21-8-18(9)7-12-6-16-10(2)17-14(12)15/h6,8H,4-5,7H2,1-3H3,(H2,15,16,17)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3023 kcal/mol

Physical Properties
Molecular Weight: 307.398 g/mol	logS: -1.73619	SlogP: 1.44491	Reactive groups: 0

Topological Properties
Globularity: 0.0604564	Sterimol/B1: 2.62976	Sterimol/B2: 3.65968	Sterimol/B3: 4.75198
Sterimol/B4: 5.42161	Sterimol/L: 17.6617

Surface and Volume Properties
Accessible surface: 550.613	Positive charged surface: 368.087	Negative charged surface: 182.526	Volume: 287
Hydrophobic surface: 389.064	Hydrophilic surface: 161.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.