MMsINC Database Search


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MMsINC code: MMs03215511

Type: Neutral
Formula: C₁₄H₂₁N₄O₂S+

SMILES:

s1c(CCO)c([n+](Cc2cnc(nc2N)C)c1CCO)C

InChI:

InChI=1/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8H2,1-2H3,(H2,15,16,17)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5267 kcal/mol

Physical Properties
Molecular Weight: 309.414 g/mol	logS: -0.78243	SlogP: 0.40888	Reactive groups: 0

Topological Properties
Globularity: 0.128792	Sterimol/B1: 2.77657	Sterimol/B2: 3.40592	Sterimol/B3: 4.61545
Sterimol/B4: 6.72636	Sterimol/L: 15.3849

Surface and Volume Properties
Accessible surface: 517.487	Positive charged surface: 374.812	Negative charged surface: 142.674	Volume: 289.875
Hydrophobic surface: 336.792	Hydrophilic surface: 180.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.