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MMsINC code: MMs02427803

Type: Neutral
Formula: C₁₇H₂₁N₆S+

SMILES:

S=C(Nc1ccc(cc1)/C(=N/NC(=[NH2+])N)/CC)Nc1ccccc1

InChI:

InChI=1/C17H20N6S/c1-2-15(22-23-16(18)19)12-8-10-14(11-9-12)21-17(24)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H4,18,19,23)(H2,20,21,24)/p+1/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9 kcal/mol

Physical Properties
Molecular Weight: 341.463 g/mol	logS: -5.48557	SlogP: 1.273	Reactive groups: 0

Topological Properties
Globularity: 0.0361001	Sterimol/B1: 3.23796	Sterimol/B2: 3.70604	Sterimol/B3: 3.96619
Sterimol/B4: 6.58984	Sterimol/L: 20.5473

Surface and Volume Properties
Accessible surface: 636.658	Positive charged surface: 392.379	Negative charged surface: 244.28	Volume: 340.625
Hydrophobic surface: 383.289	Hydrophilic surface: 253.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02427804
NCID-ZINC05011648