MMsINC Database Search


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MMsINC code: MMs03782934

Type: Neutral
Formula: C₈H₁₁N₃O₄S

SMILES:

S1(=O)CC(OC1CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.065 kcal/mol

Physical Properties
Molecular Weight: 245.259 g/mol	logS: -0.61887	SlogP: -1.2837	Reactive groups: 0

Topological Properties
Globularity: 0.110303	Sterimol/B1: 2.69233	Sterimol/B2: 3.4677	Sterimol/B3: 4.36313
Sterimol/B4: 4.6738	Sterimol/L: 12.6711

Surface and Volume Properties
Accessible surface: 403.436	Positive charged surface: 298.024	Negative charged surface: 105.412	Volume: 197.375
Hydrophobic surface: 217.686	Hydrophilic surface: 185.75

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.