MMsINC Database Search


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MMsINC code: MMs02104859

Type: Neutral
Formula: C₁₃H₁₇N₃S₂

SMILES:

s1c2c(nc(SC)nc2NC2CCCCC2)cc1

InChI:

InChI=1/C13H17N3S2/c1-17-13-15-10-7-8-18-11(10)12(16-13)14-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.73399 kcal/mol

Physical Properties
Molecular Weight: 279.432 g/mol	logS: -4.95897	SlogP: 4.1578	Reactive groups: 0

Topological Properties
Globularity: 0.0661895	Sterimol/B1: 2.5285	Sterimol/B2: 3.04773	Sterimol/B3: 3.68532
Sterimol/B4: 8.51211	Sterimol/L: 13.4794

Surface and Volume Properties
Accessible surface: 513.345	Positive charged surface: 316.824	Negative charged surface: 196.521	Volume: 262.875
Hydrophobic surface: 427.166	Hydrophilic surface: 86.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.