MMsINC Database Search


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MMsINC code: MMs01487786

Type: Tautomer
Formula: C₁₅H₁₇N₇S₂

SMILES:

s1cccc1C=1NC(=S)N(N=1)CN1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4145 kcal/mol

Physical Properties
Molecular Weight: 359.482 g/mol	logS: -4.02929	SlogP: 1.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0610619	Sterimol/B1: 2.40238	Sterimol/B2: 3.36531	Sterimol/B3: 4.05827
Sterimol/B4: 8.83187	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 601.692	Positive charged surface: 382.929	Negative charged surface: 218.763	Volume: 321.375
Hydrophobic surface: 450.654	Hydrophilic surface: 151.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs01487785
ENAMINE-ZINC03519021