MMsINC Database Search


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MMsINC code: MMs03431098

Type: Neutral
Formula: C₁₀H₁₃N₅O₂S

SMILES:

SC1CC(OC1CO)n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O2S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-6(18)5(2-16)17-7/h3-7,16,18H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4949 kcal/mol

Physical Properties
Molecular Weight: 267.313 g/mol	logS: -2.55799	SlogP: 0.0822	Reactive groups: 1

Topological Properties
Globularity: 0.0799683	Sterimol/B1: 2.17834	Sterimol/B2: 2.74841	Sterimol/B3: 4.26093
Sterimol/B4: 5.40178	Sterimol/L: 13.5958

Surface and Volume Properties
Accessible surface: 466.423	Positive charged surface: 339.903	Negative charged surface: 126.519	Volume: 227.625
Hydrophobic surface: 199.106	Hydrophilic surface: 267.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.