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MMsINC code: MMs02254735

Type: Neutral
Formula: C₁₁H₁₆N₅S₃+

SMILES:

S=C1N(C=Nc2[nH+]c[nH]c12)CCCSC(=S)N(C)C

InChI:

InChI=1/C11H15N5S3/c1-15(2)11(18)19-5-3-4-16-7-14-9-8(10(16)17)12-6-13-9/h6-7H,3-5H2,1-2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6233 kcal/mol

Physical Properties
Molecular Weight: 314.482 g/mol	logS: -5.06712	SlogP: 1.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0305008	Sterimol/B1: 2.55368	Sterimol/B2: 4.20775	Sterimol/B3: 4.42352
Sterimol/B4: 4.49139	Sterimol/L: 17.4752

Surface and Volume Properties
Accessible surface: 545.611	Positive charged surface: 375.251	Negative charged surface: 170.361	Volume: 284.5
Hydrophobic surface: 243.819	Hydrophilic surface: 301.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02254736
NCID-ZINC01601877