MMsINC Database Search


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MMsINC code: MMs01902458

Type: Neutral
Formula: C₁₁H₁₃N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1nc(c2c(n1)cccc2)C)\N)C

InChI:

InChI=1/C11H13N5O2S/c1-7-8-5-3-4-6-9(8)14-11(13-7)15-10(12)16-19(2,17)18/h3-6H,1-2H3,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.985 kcal/mol

Physical Properties
Molecular Weight: 279.324 g/mol	logS: -3.51671	SlogP: 0.62442	Reactive groups: 0

Topological Properties
Globularity: 0.0205821	Sterimol/B1: 2.49953	Sterimol/B2: 2.99684	Sterimol/B3: 3.09267
Sterimol/B4: 7.45831	Sterimol/L: 12.2977

Surface and Volume Properties
Accessible surface: 470.579	Positive charged surface: 267.857	Negative charged surface: 197.412	Volume: 241
Hydrophobic surface: 285.713	Hydrophilic surface: 184.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.