MMsINC Database Search


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MMsINC code: MMs02406073

Type: Neutral
Formula: C₁₃H₁₆N₄O₅S

SMILES:

S(CC(=O)C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C13H16N4O5S/c1-6(19)3-23-12-8-11(14-4-15-12)17(5-16-8)13-10(21)9(20)7(2-18)22-13/h4-5,7,9-10,13,18,20-21H,2-3H2,1H3/t7-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.137 kcal/mol

Physical Properties
Molecular Weight: 340.36 g/mol	logS: -2.60191	SlogP: -0.7856	Reactive groups: 1

Topological Properties
Globularity: 0.0392685	Sterimol/B1: 3.01508	Sterimol/B2: 3.74739	Sterimol/B3: 3.76599
Sterimol/B4: 5.18181	Sterimol/L: 17.2664

Surface and Volume Properties
Accessible surface: 546.48	Positive charged surface: 385.285	Negative charged surface: 161.195	Volume: 284.375
Hydrophobic surface: 262.432	Hydrophilic surface: 284.048

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: no related molecules available.