MMsINC Database Search


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MMsINC code: MMs02411847

Type: Neutral
Formula: C₁₁H₁₃N₅O₂S

SMILES:

S(=O)(=O)(c1c(nc(nc1N)N)N)c1ccc(cc1)C

InChI:

InChI=1/C11H13N5O2S/c1-6-2-4-7(5-3-6)19(17,18)8-9(12)15-11(14)16-10(8)13/h2-5H,1H3,(H6,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.09012 kcal/mol

Physical Properties
Molecular Weight: 279.324 g/mol	logS: -3.11311	SlogP: 0.36442	Reactive groups: 0

Topological Properties
Globularity: 0.165983	Sterimol/B1: 2.59973	Sterimol/B2: 4.46449	Sterimol/B3: 4.5699
Sterimol/B4: 5.7254	Sterimol/L: 13.8128

Surface and Volume Properties
Accessible surface: 458.575	Positive charged surface: 273.341	Negative charged surface: 185.233	Volume: 237.875
Hydrophobic surface: 196.487	Hydrophilic surface: 262.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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.