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MMsINC code: MMs03474787

Type: Ionized
Formula: C₁₆H₂₄N₅S+

SMILES:

S(Cc1ncccc1)c1nnc(n1CC1[NH+](CCC1)CC)C

InChI:

InChI=1/C16H23N5S/c1-3-20-10-6-8-15(20)11-21-13(2)18-19-16(21)22-12-14-7-4-5-9-17-14/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8742 kcal/mol

Physical Properties
Molecular Weight: 318.469 g/mol	logS: -2.90859	SlogP: 1.87382	Reactive groups: 0

Topological Properties
Globularity: 0.124773	Sterimol/B1: 2.24955	Sterimol/B2: 2.51896	Sterimol/B3: 5.74801
Sterimol/B4: 9.26341	Sterimol/L: 14.8885

Surface and Volume Properties
Accessible surface: 593.269	Positive charged surface: 410.746	Negative charged surface: 182.523	Volume: 320.75
Hydrophobic surface: 468.954	Hydrophilic surface: 124.315

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

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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Parent related molecule:

MMs03474786
PUBCHEM-ZINC05979400