PUBCHEM-ZINC04772054

MMsINC code: MMs03168657

• Type: Neutral
• Formula: C₁₃H₁₅N₅O₇S
• SMILES: S(C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O)c1n(cnc1[N+](=O)[O-])C
• InChI: InChI=1/C13H15N5O7S/c1-16-5-14-10(18(23)24)12(16)26-8-3-17(13(22)15-11(8)21)9-2-6(20)7(4-19)25-9/h3,5-7,9,19-20H,2,4H2,1H3,(H,15,21,22)/t6-,7-,9+/m0/s1

Potential Energy
Epot(MMFF94)=134.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.357 g/mol
• logS: -3.06823
• SlogP: -0.359
• Reactive groups: 0

Topological Properties

• Globularity: 0.529539
• Sterimol/B1: 2.56189
• Sterimol/B2: 3.22166
• Sterimol/B3: 6.74446
• Sterimol/B4: 8.14712
• Sterimol/L: 11.4658

Surface and Volume Properties

• Accessible surface: 509.982
• Positive charged surface: 293.224
• Negative charged surface: 216.759
• Volume: 299.375
• Hydrophobic surface: 205.444
• Hydrophilic surface: 304.538

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1