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MMsINC code: MMs02446938

Type: Neutral
Formula: C₁₁H₁₅N₅O₄S

SMILES:

S(CC)c1ncnc2n(nnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H15N5O4S/c1-2-21-10-6-9(12-4-13-10)16(15-14-6)11-8(19)7(18)5(3-17)20-11/h4-5,7-8,11,17-19H,2-3H2,1H3/t5-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7661 kcal/mol

Physical Properties
Molecular Weight: 313.338 g/mol	logS: -1.94249	SlogP: -0.9597	Reactive groups: 0

Topological Properties
Globularity: 0.0560878	Sterimol/B1: 3.11208	Sterimol/B2: 3.19302	Sterimol/B3: 4.02125
Sterimol/B4: 5.23701	Sterimol/L: 16.914

Surface and Volume Properties
Accessible surface: 529.981	Positive charged surface: 358.3	Negative charged surface: 171.681	Volume: 262.25
Hydrophobic surface: 220.864	Hydrophilic surface: 309.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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

MMs02446939
NCID-ZINC05187524