MMsINC Database Search


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MMsINC code: MMs02306075

Type: Tautomer
Formula: C₉H₁₁N₇S₂

SMILES:

S(\C=C(\NNC(=S)N)/C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H11N7S2/c1-5(15-16-9(10)17)2-18-8-6-7(12-3-11-6)13-4-14-8/h2-4,15H,1H3,(H3,10,16,17)(H,11,12,13,14)/b5-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2598 kcal/mol

Physical Properties
Molecular Weight: 281.368 g/mol	logS: -3.82065	SlogP: 0.6441	Reactive groups: 0

Topological Properties
Globularity: 0.00462181	Sterimol/B1: 2.11168	Sterimol/B2: 2.31493	Sterimol/B3: 2.64541
Sterimol/B4: 7.04166	Sterimol/L: 16.1931

Surface and Volume Properties
Accessible surface: 499.394	Positive charged surface: 300.269	Negative charged surface: 199.125	Volume: 237.625
Hydrophobic surface: 199.428	Hydrophilic surface: 299.966

Pharmacophoric Properties
Hydrogen bond donors: 6	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

search links for this molecule:

Parent related molecule:

MMs02306074
NCID-ZINC01669973