MMsINC Database Search


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MMsINC code: MMs03215963

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S

SMILES:

S(=O)(=O)(C)c1nc2c(n1C)c(cc1ncc(nc12)C)C

InChI:

InChI=1/C13H14N4O2S/c1-7-5-9-10(15-8(2)6-14-9)11-12(7)17(3)13(16-11)20(4,18)19/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.473 kcal/mol

Physical Properties
Molecular Weight: 290.347 g/mol	logS: -2.21408	SlogP: 1.89604	Reactive groups: 0

Topological Properties
Globularity: 0.0484587	Sterimol/B1: 2.39683	Sterimol/B2: 2.88465	Sterimol/B3: 3.36953
Sterimol/B4: 8.29555	Sterimol/L: 13.192

Surface and Volume Properties
Accessible surface: 489.523	Positive charged surface: 300.197	Negative charged surface: 189.326	Volume: 255
Hydrophobic surface: 366.223	Hydrophilic surface: 123.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.