NCID-ZINC04720758

MMsINC code: MMs02396639

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₆S
• SMILES: S(Cc1ccccc1[N+](=O)[O-])c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-3-1-2-4-9(8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12+,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=112.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.433 g/mol
• logS: -5.14395
• SlogP: 0.5824
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650799
• Sterimol/B1: 2.47805
• Sterimol/B2: 2.99141
• Sterimol/B3: 6.61419
• Sterimol/B4: 6.80666
• Sterimol/L: 19.3767

Surface and Volume Properties

• Accessible surface: 669.505
• Positive charged surface: 431.747
• Negative charged surface: 237.758
• Volume: 358
• Hydrophobic surface: 317.959
• Hydrophilic surface: 351.546

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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