IBS-ZINC02357855

MMsINC code: MMs01842333

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₇S
• SMILES: S(Cc1ccccc1[N+](=O)[O-])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)31-6-7-3-1-2-4-8(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)=101.291 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: 0.136899
• Sterimol/B1: 2.4503
• Sterimol/B2: 5.23308
• Sterimol/B3: 6.4415
• Sterimol/B4: 7.56464
• Sterimol/L: 16.9205

Surface and Volume Properties

• Accessible surface: 671.134
• Positive charged surface: 410.13
• Negative charged surface: 261.003
• Volume: 363
• Hydrophobic surface: 270.364
• Hydrophilic surface: 400.77

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