MMsINC Database Search


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MMsINC code: MMs00140785

Type: Neutral
Formula: C₁₂H₁₁N₅S₂

SMILES:

s1c(-c2nc(sc2)Nc2cccnc2)c(nc1N)C

InChI:

InChI=1/C12H11N5S2/c1-7-10(19-11(13)15-7)9-6-18-12(17-9)16-8-3-2-4-14-5-8/h2-6H,1H3,(H2,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7638 kcal/mol

Physical Properties
Molecular Weight: 289.387 g/mol	logS: -3.08805	SlogP: 3.29582	Reactive groups: 0

Topological Properties
Globularity: 0.0158883	Sterimol/B1: 2.13134	Sterimol/B2: 2.3206	Sterimol/B3: 3.04365
Sterimol/B4: 6.25892	Sterimol/L: 16.862

Surface and Volume Properties
Accessible surface: 493.04	Positive charged surface: 315	Negative charged surface: 178.04	Volume: 252.625
Hydrophobic surface: 339.431	Hydrophilic surface: 153.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.