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MMsINC code: MMs03175140

Type: Neutral
Formula: C₁₀H₁₃N₅O₃S

SMILES:

S1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3699 kcal/mol

Physical Properties
Molecular Weight: 283.312 g/mol	logS: -1.81192	SlogP: -1.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0633689	Sterimol/B1: 2.50637	Sterimol/B2: 2.80462	Sterimol/B3: 3.86741
Sterimol/B4: 6.80995	Sterimol/L: 14.0486

Surface and Volume Properties
Accessible surface: 458.433	Positive charged surface: 348.26	Negative charged surface: 110.173	Volume: 237.125
Hydrophobic surface: 164.502	Hydrophilic surface: 293.931

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03175141
PUBCHEM-ZINC04822302