NCID-ZINC04720760

MMsINC code: MMs02396641

• 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)=121.894 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: 0.0613302
• Sterimol/B1: 2.58068
• Sterimol/B2: 3.4567
• Sterimol/B3: 6.18964
• Sterimol/B4: 7.27968
• Sterimol/L: 18.4888

Surface and Volume Properties

• Accessible surface: 661.439
• Positive charged surface: 409.534
• Negative charged surface: 251.906
• Volume: 357.5
• Hydrophobic surface: 299.792
• Hydrophilic surface: 361.647

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