MMsINC Database Search


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MMsINC code: MMs02817350

Type: Neutral
Formula: C₁₁H₁₆N₆O₃S

SMILES:

S(OCC1CC(n2c3ncnc(N)c3nc2)CC1)(=O)(=O)N

InChI:

InChI=1/C11H16N6O3S/c12-10-9-11(15-5-14-10)17(6-16-9)8-2-1-7(3-8)4-20-21(13,18)19/h5-8H,1-4H2,(H2,12,14,15)(H2,13,18,19)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1228 kcal/mol

Physical Properties
Molecular Weight: 312.354 g/mol	logS: -2.68022	SlogP: 0.0653	Reactive groups: 0

Topological Properties
Globularity: 0.0744576	Sterimol/B1: 2.097	Sterimol/B2: 3.29769	Sterimol/B3: 4.80716
Sterimol/B4: 5.08838	Sterimol/L: 15.8372

Surface and Volume Properties
Accessible surface: 517.495	Positive charged surface: 353.849	Negative charged surface: 163.646	Volume: 258.25
Hydrophobic surface: 210.785	Hydrophilic surface: 306.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.