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MMsINC code: MMs02446937

Type: Ionized
Formula: C₁₁H₁₄N₅O₄S-

SMILES:

S(CC)c1ncnc2n(nnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H14N5O4S/c1-2-21-10-6-9(12-4-13-10)16(15-14-6)11-8(19)7(18)5(3-17)20-11/h4-5,7-8,11,17-18H,2-3H2,1H3/q-1/t5-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4816 kcal/mol

Physical Properties
Molecular Weight: 312.33 g/mol	logS: -2.01401	SlogP: -0.5215	Reactive groups: 0

Topological Properties
Globularity: 0.0569307	Sterimol/B1: 3.1616	Sterimol/B2: 3.2109	Sterimol/B3: 3.82951
Sterimol/B4: 5.06501	Sterimol/L: 16.8103

Surface and Volume Properties
Accessible surface: 514.32	Positive charged surface: 324.025	Negative charged surface: 190.295	Volume: 259.875
Hydrophobic surface: 242.8	Hydrophilic surface: 271.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 1	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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Parent related molecule:

MMs02446936
NCID-ZINC05187521