MMsINC Database Search


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MMsINC code: MMs02404597

Type: Neutral
Formula: C₁₄H₁₇N₅O₅S

SMILES:

S=C1NC(=Nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1)N

InChI:

InChI=1/C14H17N5O5S/c1-6(20)22-4-9-8(23-7(2)21)3-10(24-9)19-5-16-11-12(19)17-14(15)18-13(11)25/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,25)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0648 kcal/mol

Physical Properties
Molecular Weight: 367.386 g/mol	logS: -3.55939	SlogP: -0.0142	Reactive groups: 0

Topological Properties
Globularity: 0.0780988	Sterimol/B1: 2.3039	Sterimol/B2: 2.57356	Sterimol/B3: 5.00571
Sterimol/B4: 10.444	Sterimol/L: 15.9559

Surface and Volume Properties
Accessible surface: 625.676	Positive charged surface: 382.572	Negative charged surface: 243.105	Volume: 311.125
Hydrophobic surface: 328.181	Hydrophilic surface: 297.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.