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MMsINC code: MMs01487785

Type: Neutral
Formula: C₁₅H₁₈N₇S₂+

SMILES:

s1cccc1C=1NC(=S)N(N=1)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C15H17N7S2/c23-15-18-13(12-3-1-10-24-12)19-22(15)11-20-6-8-21(9-7-20)14-16-4-2-5-17-14/h1-5,10H,6-9,11H2,(H,18,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.004 kcal/mol

Physical Properties
Molecular Weight: 360.49 g/mol	logS: -4.0049	SlogP: -0.2476	Reactive groups: 0

Topological Properties
Globularity: 0.0722442	Sterimol/B1: 2.55924	Sterimol/B2: 3.62431	Sterimol/B3: 3.63569
Sterimol/B4: 9.58501	Sterimol/L: 17.8682

Surface and Volume Properties
Accessible surface: 602.986	Positive charged surface: 385.369	Negative charged surface: 217.617	Volume: 326.5
Hydrophobic surface: 440.326	Hydrophilic surface: 162.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01487786
ENAMINE-ZINC03519021