MMsINC Database Search


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MMsINC code: MMs00129016

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S(CC(OC(C)C)=O)c1oc(nn1)-c1cccnc1

InChI:

InChI=1/C12H13N3O3S/c1-8(2)17-10(16)7-19-12-15-14-11(18-12)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0866 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -4.7795	SlogP: 2.1753	Reactive groups: 1

Topological Properties
Globularity: 0.0192728	Sterimol/B1: 2.44339	Sterimol/B2: 2.51665	Sterimol/B3: 4.0507
Sterimol/B4: 4.6107	Sterimol/L: 18.7473

Surface and Volume Properties
Accessible surface: 529.48	Positive charged surface: 328.017	Negative charged surface: 201.463	Volume: 251
Hydrophobic surface: 328.544	Hydrophilic surface: 200.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.