MMsINC Database Search


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MMsINC code: MMs02413368

Type: Neutral
Formula: C₁₁H₁₅N₅O₅S

SMILES:

S(C)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N

InChI:

InChI=1/C11H15N5O5S/c1-22-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5+,6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5248 kcal/mol

Physical Properties
Molecular Weight: 329.337 g/mol	logS: -2.2888	SlogP: -1.9984	Reactive groups: 0

Topological Properties
Globularity: 0.0879482	Sterimol/B1: 3.22234	Sterimol/B2: 3.47332	Sterimol/B3: 4.39259
Sterimol/B4: 6.48946	Sterimol/L: 13.4122

Surface and Volume Properties
Accessible surface: 494.249	Positive charged surface: 339.822	Negative charged surface: 154.428	Volume: 263.5
Hydrophobic surface: 184.579	Hydrophilic surface: 309.67

Pharmacophoric Properties
Hydrogen bond donors: 5	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.