SIAL-ZINC04546782

MMsINC code: MMs03922120

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₇S
• SMILES: S(Cc1cc([N+](=O)[O-])ccc1O)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C17H18N6O7S/c18-17-20-14-11(19-6-22(14)16-13(27)12(26)10(4-24)30-16)15(21-17)31-5-7-3-8(23(28)29)1-2-9(7)25/h1-3,6,10,12-13,16,24-27H,4-5H2,(H2,18,20,21)/t10-,12+,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=97.9951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.432 g/mol
• logS: -4.782
• SlogP: 0.288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651751
• Sterimol/B1: 3.04684
• Sterimol/B2: 4.30295
• Sterimol/B3: 5.29567
• Sterimol/B4: 6.99588
• Sterimol/L: 19.8615

Surface and Volume Properties

• Accessible surface: 690.658
• Positive charged surface: 434.343
• Negative charged surface: 256.315
• Volume: 365.875
• Hydrophobic surface: 273.474
• Hydrophilic surface: 417.184

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0