MMsINC Database Search


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MMsINC code: MMs00760951

Type: Neutral
Formula: C₉H₁₁N₅S₃

SMILES:

s1nc(SC)nc1SCc1cnc(nc1N)C

InChI:

InChI=1/C9H11N5S3/c1-5-11-3-6(7(10)12-5)4-16-9-13-8(15-2)14-17-9/h3H,4H2,1-2H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8505 kcal/mol

Physical Properties
Molecular Weight: 285.42 g/mol	logS: -4.66282	SlogP: 2.49932	Reactive groups: 0

Topological Properties
Globularity: 0.0240193	Sterimol/B1: 3.24564	Sterimol/B2: 3.47193	Sterimol/B3: 3.6995
Sterimol/B4: 4.6655	Sterimol/L: 17.6527

Surface and Volume Properties
Accessible surface: 497.952	Positive charged surface: 304.724	Negative charged surface: 193.228	Volume: 240.625
Hydrophobic surface: 270.077	Hydrophilic surface: 227.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.