MMsINC Database Search


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MMsINC code: MMs03175726

Type: Neutral
Formula: C₁₀H₁₃N₅O₃S

SMILES:

S1CC(O)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6791 kcal/mol

Physical Properties
Molecular Weight: 283.312 g/mol	logS: -1.81192	SlogP: -1.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0875063	Sterimol/B1: 2.55677	Sterimol/B2: 3.6134	Sterimol/B3: 3.74585
Sterimol/B4: 6.73188	Sterimol/L: 13.8738

Surface and Volume Properties
Accessible surface: 453.002	Positive charged surface: 352.852	Negative charged surface: 100.149	Volume: 231.5
Hydrophobic surface: 163.21	Hydrophilic surface: 289.792

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.