MMsINC Database Search


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MMsINC code: MMs02473844

Type: Neutral
Formula: C₁₁H₁₄N₄O₅S

SMILES:

S(C)C=1NC(=O)c2ncn(c2N=1)C1OCC(O)C(O)C1O

InChI:

InChI=1/C11H14N4O5S/c1-21-11-13-8-5(9(19)14-11)12-3-15(8)10-7(18)6(17)4(16)2-20-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,13,14,19)/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4246 kcal/mol

Physical Properties
Molecular Weight: 314.322 g/mol	logS: -1.76629	SlogP: -1.316	Reactive groups: 0

Topological Properties
Globularity: 0.0941176	Sterimol/B1: 2.54392	Sterimol/B2: 2.85656	Sterimol/B3: 4.18212
Sterimol/B4: 7.97306	Sterimol/L: 13.4776

Surface and Volume Properties
Accessible surface: 489.942	Positive charged surface: 326.697	Negative charged surface: 163.245	Volume: 255.375
Hydrophobic surface: 219.6	Hydrophilic surface: 270.342

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.