MMsINC Database Search


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MMsINC code: MMs00445511

Type: Neutral
Formula: C₈H₁₁N₃O₃S

SMILES:

S1CC(OC1CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7332 kcal/mol

Physical Properties
Molecular Weight: 229.26 g/mol	logS: -1.3501	SlogP: -0.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0601086	Sterimol/B1: 2.53959	Sterimol/B2: 2.76546	Sterimol/B3: 3.25971
Sterimol/B4: 5.62662	Sterimol/L: 12.9443

Surface and Volume Properties
Accessible surface: 404.824	Positive charged surface: 269.25	Negative charged surface: 135.575	Volume: 192.5
Hydrophobic surface: 183.621	Hydrophilic surface: 221.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.