MMsINC Database Search


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MMsINC code: MMs01304398

Type: Neutral
Formula: C₁₃H₂₂N₄PS+

SMILES:

S=P(N(C)C)(N(C)C)c1[n+]2c(n(C)c1C)cccc2

InChI:

InChI=1/C13H22N4PS/c1-11-13(18(19,14(2)3)15(4)5)17-10-8-7-9-12(17)16(11)6/h7-10H,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.457 kcal/mol

Physical Properties
Molecular Weight: 297.387 g/mol	logS: -2.44182	SlogP: 1.48942	Reactive groups: 0

Topological Properties
Globularity: 0.132782	Sterimol/B1: 2.14046	Sterimol/B2: 3.95315	Sterimol/B3: 4.44282
Sterimol/B4: 8.33356	Sterimol/L: 11.6294

Surface and Volume Properties
Accessible surface: 487.371	Positive charged surface: 368.601	Negative charged surface: 118.77	Volume: 288.75
Hydrophobic surface: 401.307	Hydrophilic surface: 86.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.