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MMsINC code: MMs01782044

Type: Neutral
Formula: C₁₂H₁₃N₅O₅S₂

SMILES:

S1C2N(C(=O)C2N)C(C(O)=O)=C(C1)CSC1=NC(=O)C(=O)NN1C

InChI:

InChI=1/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.229 kcal/mol

Physical Properties
Molecular Weight: 371.398 g/mol	logS: -3.1254	SlogP: -1.8401	Reactive groups: 0

Topological Properties
Globularity: 0.102126	Sterimol/B1: 2.33214	Sterimol/B2: 2.59968	Sterimol/B3: 5.38267
Sterimol/B4: 6.31206	Sterimol/L: 16.1524

Surface and Volume Properties
Accessible surface: 539.973	Positive charged surface: 304.771	Negative charged surface: 194.647	Volume: 287.625
Hydrophobic surface: 166.875	Hydrophilic surface: 373.098

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01782045
IBS-ZINC02090292