MMsINC Database Search


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MMsINC code: MMs02430610

Type: Neutral
Formula: C₁₁H₁₅N₅O₅S

SMILES:

S=C1N(C)C(=NC=2N(C3OC(CO)C(O)C3O)C(=O)NC1=2)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7308 kcal/mol

Physical Properties
Molecular Weight: 329.337 g/mol	logS: -1.80264	SlogP: -2.7928	Reactive groups: 0

Topological Properties
Globularity: 0.05447	Sterimol/B1: 2.79336	Sterimol/B2: 4.07824	Sterimol/B3: 4.37061
Sterimol/B4: 4.93613	Sterimol/L: 14.3203

Surface and Volume Properties
Accessible surface: 496.466	Positive charged surface: 358.628	Negative charged surface: 137.838	Volume: 263.25
Hydrophobic surface: 168.252	Hydrophilic surface: 328.214

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.