IBS-ZINC02326671

MMsINC code: MMs01833193

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₇S
• SMILES: S(Cc1ccc([N+](=O)[O-])cc1)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C17H18N6O7S/c18-16-20-13-10(14(27)21-16)19-17(22(13)15-12(26)11(25)9(5-24)30-15)31-6-7-1-3-8(4-2-7)23(28)29/h1-4,9,11-12,15,24-26H,5-6H2,(H3,18,20,21,27)/t9-,11-,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=95.0756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.432 g/mol
• logS: -4.84693
• SlogP: -0.2534
• Reactive groups: 0

Topological Properties

• Globularity: 0.0962732
• Sterimol/B1: 3.17876
• Sterimol/B2: 4.79849
• Sterimol/B3: 5.22981
• Sterimol/B4: 7.92465
• Sterimol/L: 18.3142

Surface and Volume Properties

• Accessible surface: 682.766
• Positive charged surface: 410.108
• Negative charged surface: 272.657
• Volume: 363
• Hydrophobic surface: 262.018
• Hydrophilic surface: 420.748

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0