MMsINC Database Search


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MMsINC code: MMs00075109

Type: Neutral
Formula: C₁₃H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C13H14N4O4S/c1-2-21-13(18)16-10-4-6-11(7-5-10)22(19,20)17-12-14-8-3-9-15-12/h3-9H,2H2,1H3,(H,16,18)(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.96045 kcal/mol

Physical Properties
Molecular Weight: 322.345 g/mol	logS: -3.15744	SlogP: 1.8458	Reactive groups: 0

Topological Properties
Globularity: 0.051187	Sterimol/B1: 2.78979	Sterimol/B2: 4.35714	Sterimol/B3: 4.40256
Sterimol/B4: 6.15575	Sterimol/L: 16.4195

Surface and Volume Properties
Accessible surface: 542.649	Positive charged surface: 348.444	Negative charged surface: 194.205	Volume: 272.625
Hydrophobic surface: 344.188	Hydrophilic surface: 198.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.