MMsINC Database Search


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MMsINC code: MMs03458802

Type: Neutral
Formula: C₉H₁₀N₄O₄S

SMILES:

S1CC(OC1CO)On1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C9H10N4O4S/c14-1-6-16-5(2-18-6)17-13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7536 kcal/mol

Physical Properties
Molecular Weight: 270.269 g/mol	logS: -2.0252	SlogP: -0.6864	Reactive groups: 0

Topological Properties
Globularity: 0.0571949	Sterimol/B1: 2.95168	Sterimol/B2: 3.55445	Sterimol/B3: 3.63522
Sterimol/B4: 5.11645	Sterimol/L: 13.3681

Surface and Volume Properties
Accessible surface: 449.505	Positive charged surface: 300.198	Negative charged surface: 149.307	Volume: 216.625
Hydrophobic surface: 202.841	Hydrophilic surface: 246.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.