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MMsINC code: MMs02285247

Type: Ionized
Formula: C₁₂H₂₁N₆O₂S+

SMILES:

S(C)c1nc(nc2n(cnc12)CC[NH+](CCO)CCO)N

InChI:

InChI=1/C12H20N6O2S/c1-21-11-9-10(15-12(13)16-11)18(8-14-9)3-2-17(4-6-19)5-7-20/h8,19-20H,2-7H2,1H3,(H2,13,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2568 kcal/mol

Physical Properties
Molecular Weight: 313.406 g/mol	logS: -2.48965	SlogP: -1.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0706653	Sterimol/B1: 3.49451	Sterimol/B2: 4.31951	Sterimol/B3: 4.5732
Sterimol/B4: 5.1349	Sterimol/L: 15.9166

Surface and Volume Properties
Accessible surface: 561.731	Positive charged surface: 449.728	Negative charged surface: 112.002	Volume: 290.5
Hydrophobic surface: 308.151	Hydrophilic surface: 253.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02285246
NCID-ZINC01644017