MMsINC Database Search


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MMsINC code: MMs02801451

Type: Neutral
Formula: C₁₃H₁₆N₆O₃S

SMILES:

S=C1n2c(N=NN1C(OCC)=O)c(nc2)C(=O)N1CCCCC1

InChI:

InChI=1/C13H16N6O3S/c1-2-22-13(21)19-12(23)18-8-14-9(10(18)15-16-19)11(20)17-6-4-3-5-7-17/h8H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2941 kcal/mol

Physical Properties
Molecular Weight: 336.376 g/mol	logS: -3.63844	SlogP: 2.113	Reactive groups: 0

Topological Properties
Globularity: 0.0240362	Sterimol/B1: 2.42741	Sterimol/B2: 3.01985	Sterimol/B3: 3.45137
Sterimol/B4: 7.05241	Sterimol/L: 17.981

Surface and Volume Properties
Accessible surface: 560.506	Positive charged surface: 366.19	Negative charged surface: 194.316	Volume: 288.5
Hydrophobic surface: 401.892	Hydrophilic surface: 158.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.